12594
  -OEChem-05302104172D

 53 56  0     1  0  0  0  0  0999 V2000
    3.4022   -1.4701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273    0.0789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7934   -0.4211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    0.0789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594    1.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0173   -0.4279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9273    1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.4768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6635    0.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -0.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -0.7663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    1.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168    0.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -2.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -1.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    0.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501    0.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501    0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -2.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    0.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -2.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -2.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381    0.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -0.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -1.1637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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
  2 18  2  0  0  0  0
 25  3  1  1  0  0  0
  4 53  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  6  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  1  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
721

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAICIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CZWCKYRVOZZJNM-USOAJAOKSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
368.16574516

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
368.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.16574516

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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  21  5
11  22  5
25  3  5
7  26  6
8  27  5
9  28  6

$$$$
