6675
  -OEChem-05302104162D

 80 83  0     1  0  0  0  0  0999 V2000
   14.0317    3.8023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -4.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    0.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0102    4.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8255    4.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2379    2.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.4393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.1294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -2.1294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -2.1294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -2.6362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.8247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.6778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.6709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4586   -1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.1259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3433   -4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -3.0487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.6928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259   -0.3194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.2370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -4.5278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -3.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -3.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -2.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -4.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.6715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.1294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.4906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.1294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.7004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -1.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -2.0148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    0.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -4.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    1.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    2.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    2.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0326    4.2157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4394    3.6834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2028    4.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 35  1  0  0  0  0
 16  2  1  6  0  0  0
  2 65  1  0  0  0  0
 20  3  1  6  0  0  0
  3 68  1  0  0  0  0
 29  4  1  6  0  0  0
  4 72  1  0  0  0  0
  5 33  2  0  0  0  0
  6 80  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 75  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  1  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 36  1  6  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 37  1  1  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  6  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  1  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 39  1  6  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  0  0  0  0
 18 43  1  1  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 28  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  6  0  0  0
 25 56  1  0  0  0  0
 26 29  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 29  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 32  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 33  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 34 35  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6675

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
891

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OABAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAHgQQCAAADxTlwAaCAALAAoIIAAEQEHBAAAAAAAAAAIEIAAAAEBIAgAAEQAAEFgCAAAGY6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(4R)-1-oxo-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(4<I>R</I>)-4-[(3<I>R</I>,5<I>S</I>,7<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WBWWGRHZICKQGZ-HZAMXZRMSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
515.29167395

> <PUBCHEM_MOLECULAR_FORMULA>
C26H45NO7S

> <PUBCHEM_MOLECULAR_WEIGHT>
515.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
515.29167395

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  24  5
11  36  6
12  37  5
13  38  6
14  27  5
15  39  6
18  43  5
16  2  6
25  31  6
20  3  6
29  4  6

$$$$
