168408
  -OEChem-05302104212D

 80 83  0     1  0  0  0  0  0999 V2000
   14.0317    4.1672    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -3.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -4.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0102    4.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8255    5.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2379    3.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.8043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.7644    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -2.2644    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.7644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7644    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -2.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.4597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2787   -3.3129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.3059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.8337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4586   -1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.4908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2945   -1.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.3201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -2.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -2.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -1.4544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -4.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.2105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.2105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -2.9887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7195   -4.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.6792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.2761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.6499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -3.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -4.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.0774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.6097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.8211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -5.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.7349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    3.2658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    2.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.9232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0326    4.5807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4394    4.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2028    4.9628    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
  2 19  1  0  0  0  0
  2 65  1  0  0  0  0
 21  3  1  1  0  0  0
  3 71  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 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  1  0  0  0
 15 22  1  0  0  0  0
 15 26  1  0  0  0  0
 15 39  1  6  0  0  0
 16 21  1  0  0  0  0
 16 25  1  0  0  0  0
 16 40  1  1  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  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
 20 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 29  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  6  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 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  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>
168408

> <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>
AAADcfB6OABAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAHgQQCAAADxTlwAaCAALAAoIIAAEQEHBAAAAAAAAAAIEIAAABEBIAgAAEQAAEFgCBAAHY6PSPgAAAAAAAAADAAAYAADCAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_INCHIKEY>
XSOLDPYUICCHJX-OEYGYFRSSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <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(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2[C@@]1(CCC3C2[C@H]([C@H]([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>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  20  3
11  19  3
12  24  5
13  18  3
14  27  5
15  39  6
16  40  5
26  31  6
21  3  5
29  4  6

$$$$
