119046
  -OEChem-04282423342D

 79 82  0     1  0  0  0  0  0999 V2000
   14.0317    4.1652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -4.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0102    4.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8255    5.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2379    3.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.7665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.7665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -2.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -2.2734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.4618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2787   -3.3150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.8358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3599   -1.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.4887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3433   -3.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.3222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.6117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.3299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -4.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.8884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7195   -4.1427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.2782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228   -5.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.7328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    3.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    2.3888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.9211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0326    4.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4394    4.0463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2028    4.9607    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
 21  2  1  6  0  0  0
  2 70  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 18  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 19  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  1  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 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 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 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  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>
119046

> <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>
AAADcfB6OABAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAHgQQCAAADxTlwAaCAALAAoIIAAEQEHBAAAAAAAAAAIEIAAAAEBIAgAAEQAAEFgCAAAHYyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_INCHIKEY>
HMXPOCDLAFAFNT-BHYUGXBJSA-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(CCC3C2CC(C4C3(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]2C[C@@H]([C@H]4[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>
10

> <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  23  5
11  36  5
12  37  6
13  26  5
14  38  6
15  39  5
21  2  6
24  30  6
28  3  6
9  35  6

$$$$
