9818306
  -OEChem-04162404192D

 49 52  0     1  0  0  0  0  0999 V2000
   10.3820    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713    1.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    1.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9887    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 43  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  1  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  6  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 22 23  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9818306

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCIgMNiKEMRqCeiCkwBEIqAeAwPAPoAABAAAQAADAAAYAACAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(8<I>R</I>,9<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,17S)-13-methyl-17-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FHXBMXJMKMWVRG-SLHNCBLASA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
314.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.18819469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  14  5
5  24  6
6  25  5
7  26  6

$$$$