66435
  -OEChem-05122416112D

 49 52  0     1  0  0  0  0  0999 V2000
   10.1642    1.6943    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1427    1.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9580    2.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3704    0.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.2328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.7672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.2672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.7672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.2077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.2077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.3812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.1475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.2328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.2328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -0.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3353    2.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3687    2.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 11  2  1  1  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  6 24  1  0  0  0  0
  6 49  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 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  1  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 27  1  6  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAIAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACCAADxSgmAIyBoAAAxCAQiBCAIACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAPoAABAAAQAADAAAYAACAAAIAADAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25O5P/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)23-24(20,21)22/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H2,20,21,22)/t14-,15-,16+,17+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BBWXLCKRYRQQPL-ZBRFXRBCSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
352.14396089

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25O5P

> <PUBCHEM_MOLECULAR_WEIGHT>
352.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2OP(=O)(O)O)CCC4=C3C=CC(=C4)O

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

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.14396089

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  27  6
18  20  8
18  21  8
11  2  5
20  22  8
21  23  8
22  24  8
23  24  8
7  17  5
8  25  6
9  26  5

$$$$