12443252
  -OEChem-05302104292D

 79 82  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
    7.9506   -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   -2.1294    0.0000 C   0  0  2  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
    7.0628   -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
    5.2787   -3.6778    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.6294    0.0000 C   0  0  0  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
    7.0789   -3.6709    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
    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
    5.2811   -4.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -0.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -0.1544    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
    7.6116   -3.3537    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
    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
   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  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 34  1  0  0  0  0
 18  2  1  1  0  0  0
  2 67  1  0  0  0  0
 28  3  1  6  0  0  0
  3 71  1  0  0  0  0
  4 32  2  0  0  0  0
  5 79  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 74  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 35  1  6  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 36  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  6  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 26  1  1  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 14 38  1  6  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 24 56  1  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 31  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 33 34  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12443252

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
858

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OABAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAHgQQCAAADxTlwAaCAALAAoIIAAEQEHBAAAAAAAAAAIEIAAAAEBIAgAAEQAAEFgCAAAGY6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(4<I>R</I>)-4-[(3<I>R</I>,7<I>S</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-3,7-dihydroxy-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,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(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,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BHTRKEVKTKCXOH-VSHSPWMTSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
499.29675933

> <PUBCHEM_MOLECULAR_FORMULA>
C26H45NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
499.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](CC4[C@@]3(CC[C@H](C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.29675933

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  23  5
11  36  5
12  37  6
13  26  5
14  38  6
15  25  3
18  2  5
24  30  6
28  3  6
9  35  6

$$$$
