244809
  -OEChem-04242404302D

 48 51  0     1  0  0  0  0  0999 V2000
    9.5141    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7870    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3912   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2034    1.1623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3912    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    0.3575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8159    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9524   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0687    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6252   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8772    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9101   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1207    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0970   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 41  1  0  0  0  0
 11  2  1  6  0  0  0
  2 42  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  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 23  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  6  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  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 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
244809

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNiKEMRqAcCAkwBEJqAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

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

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UHQGCIIQUZBJAE-RRQVMCLOSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
302.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
302.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)OC

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.18819469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
8  1  6
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
4  14  5
5  23  6
6  24  5
7  25  6

$$$$