105074
  -OEChem-05062404302D

 59 62  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
    4.2663   -2.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2484    2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -0.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    0.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594   -0.2932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934   -0.7932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9273   -0.2932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0173   -0.8001    0.0000 C   0  0  2  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
   10.6056    1.0115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9273    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    0.2068    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
    7.0093   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -2.3914    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
   10.9163    1.9620    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
   11.8948    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -1.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635    0.1318    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
   10.1682    1.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168    0.5991    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
   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
    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
   10.2794    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
    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
    7.9138   -2.9825    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
    7.0298    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.2047    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
    4.9381   -0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -0.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -1.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5015    2.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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
 26  2  1  1  0  0  0
  3 25  2  0  0  0  0
  4 59  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  6  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  1  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  1  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
105074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
766

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAICIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O5S/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/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DIJBBUIOWGGQOP-QGVNFLHTSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
396.19704529

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.19704529

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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  30  6
11  22  5
13  25  5
26  2  5
7  19  5
8  28  6
9  29  5

$$$$