70676193
  -OEChem-05142404492D

 76 77  0     1  0  0  0  0  0999 V2000
    3.7319   -0.4606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837   -3.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -4.5588    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4405    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.6037    0.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5052    3.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8589    4.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.9505    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2420    0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -1.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -4.0622    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5837   -3.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837   -3.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806   -0.0099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9806    0.9901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1146   -0.5099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2486   -0.0099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3386   -0.5167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9269    1.2948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3306   -1.5583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1146    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9269   -0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307   -1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5105    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4555   -1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.5267    3.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8159    4.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7961   -2.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301    2.8347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9204   -1.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2366    1.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  2 14  2  0  0  0  0
 33  5  1  1  0  0  0
 34  6  1  6  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 37  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 15 39  1  6  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
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 18 23  1  0  0  0  0
 18 41  1  6  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 19 32  1  1  0  0  0
 20 26  1  0  0  0  0
 20 31  1  0  0  0  0
 20 42  1  6  0  0  0
 21 27  1  0  0  0  0
 21 30  1  0  0  0  0
 21 43  1  6  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 33  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 34  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 34  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 37  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  CHG  4   3   1   4   1   9  -1  12  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70676193

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PDBgAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAAAAAADxSggAICCAAABAAIAACQCDAAAAAAAAAAAAEAAAABABIAAAAAAAAEAAAAAAGIyPCPgAAAAAAAAADAAAYAACCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-3-methoxy-1-methyl-3-oxo-propyl]-10,13-dimethyl-2-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-methoxy-4-oxobutan-2-yl]-10,13-dimethyl-2-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;[(2<I>S</I>,3<I>S</I>,5<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>)-17-[(2<I>R</I>)-4-methoxy-4-oxobutan-2-yl]-10,13-dimethyl-2-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_NAME>
disodium;[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-methoxy-4-oxobutan-2-yl]-10,13-dimethyl-2-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-methoxy-4-oxidanylidene-butan-2-yl]-10,13-dimethyl-2-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-3-keto-3-methoxy-1-methyl-propyl]-10,13-dimethyl-2-sulfato-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H40O10S2.2Na/c1-14(11-22(25)32-4)17-7-8-18-16-6-5-15-12-20(33-35(26,27)28)21(34-36(29,30)31)13-24(15,3)19(16)9-10-23(17,18)2;;/h14-21H,5-13H2,1-4H3,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2/t14-,15+,16+,17-,18+,19+,20+,21+,23-,24+;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
MTAOXBNZWWIQCB-WNJXTYPUSA-L

> <PUBCHEM_EXACT_MASS>
596.17017832

> <PUBCHEM_MOLECULAR_FORMULA>
C24H38Na2O10S2

> <PUBCHEM_MOLECULAR_WEIGHT>
596.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)OC)C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)C.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)C.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
176

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
596.17017832

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  39  6
16  29  5
17  40  5
18  41  6
19  32  5
20  42  6
21  43  6
31  36  6
33  5  5
34  6  6

$$$$