137701657
  -OEChem-04282423332D

 79 81  0     1  0  0  0  0  0999 V2000
   14.0317    3.4366    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3209    4.5933    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.0628    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -4.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    0.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0102    3.6428    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.8255    4.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2379    2.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.0736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -2.4951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -2.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -2.4951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -3.0020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.1904    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -4.0436    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857   -0.2399    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3433   -4.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -4.0508    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1642   -0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -3.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -3.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -2.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -1.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259   -0.6851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811   -4.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -3.3668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -3.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -4.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.9211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -2.4099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -5.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -5.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.9558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -5.0693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -5.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -2.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -1.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.9972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -2.3806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -3.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    0.3149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780   -0.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    0.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    1.5365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    2.5351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    1.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0326    3.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4394    3.3177    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
  3 16  1  0  0  0  0
  3 66  1  0  0  0  0
  4 29  1  0  0  0  0
  4 74  1  0  0  0  0
  5 33  2  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  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  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  0  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  0  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
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 28  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 57  1  0  0  0  0
 26 29  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 32  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  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 72  1  0  0  0  0
 32 73  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  CHG  2   2   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
137701657

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
864

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OCBAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAHgQQCAAADxTlwAaCAALAAgIIAAEQEHBAAAAAAAAAAIEIAAAAEBIAgAAEQAAEFgCAAAGYyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-[4-[(10S,13R)-3,12-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]pentanoylamino]ethanesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-[[4-[(10S,13R)-3,12-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]ethanesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-[4-[(10<I>S</I>,13<I>R</I>)-3,12-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]pentanoylamino]ethanesulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;2-[4-[(10S,13R)-3,12-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]pentanoylamino]ethanesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-[4-[(10S,13R)-10,13-dimethyl-3,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-[4-[(10S,13R)-3,12-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]pentanoylamino]ethanesulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H45NO6S.Na/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16?,17?,18?,19?,20?,21?,22?,23?,25-,26+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
YXHRQQJFKOHLAP-FONCZFQMSA-M

> <PUBCHEM_EXACT_MASS>
521.27870358

> <PUBCHEM_MOLECULAR_FORMULA>
C26H44NNaO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
521.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2[C@@]1(C(CC3C2CCC4[C@@]3(CCC(C4)O)C)O)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
521.27870358

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
2  6  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  24  5
11  19  3
12  20  3
13  17  3
14  27  5
15  21  3
18  22  3
25  31  3
16  3  3
29  4  3

$$$$
