24867508
  -OEChem-04192418442D

 48 51  0     1  0  0  0  0  0999 V2000
    8.6524    2.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    0.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3955    1.1446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3955    0.1446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5294   -0.3554    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6634    0.1446    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3417    1.4493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5294    1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9253    0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455   -1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3955    2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854   -0.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688   -0.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995    0.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9542    1.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    2.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    2.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0907   -0.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8791   -0.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514    1.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    1.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3862    0.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3862    1.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635   -1.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546   -1.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155    2.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3955    2.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7755    2.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502   -2.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -2.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2590    2.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385    0.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -2.5736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    1.1766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    1.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    1.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 42  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  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  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  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
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  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>
24867508

> <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>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAABgCAAiBCAAACCAAgIAAAiAAGiIgNNiKGMRqAcCMkwBELuAeAwPAPoAABAAAQQADAAAYAACCAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(13<I>S</I>,14<I>S</I>,17<I>S</I>)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_NAME>
(13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12?,13?,15-,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CQOQDQWUFQDJMK-UTMVYBGDSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
302.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
302.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC3C([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.18819469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  23  6
6  24  3
7  25  3

$$$$