73755084
  -OEChem-05302104322D

 61 64  0     1  0  0  0  0  0999 V2000
    3.4022   -1.8422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9056   -0.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7934   -0.7932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.6594    0.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.9273    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056    1.0115    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.0250    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.8489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9163    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8948    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3168    0.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -2.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -1.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1682    1.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -0.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5141   -2.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124   -2.8354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -0.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -2.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -2.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4051    0.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7669    2.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
 25  2  1  1  0  0  0
  3 26  2  0  0  0  0
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  7  8  1  0  0  0  0
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  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  1  0  0  0
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 11 19  1  0  0  0  0
 11 23  1  1  0  0  0
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 14 35  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
73755084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
713

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAIAIAIAQADAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyPCPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [(3S,5R,10S,13S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>,5<I>R</I>,10<I>S</I>,13<I>S</I>)-17-acetyl-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-3-yl] hydrogen sulfate

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [(3S,5R,10S,13S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3,(H,23,24,25)/t14-,15+,16?,17?,18?,19?,20+,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MENQCIVHHONJLU-ACWDEBGSSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
398.21269535

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
398.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.21269535

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  22  5
11  23  5
12  31  5
16  26  3
25  2  5
7  13  3
8  15  3
9  17  3

$$$$
