Mrv0541 02241220542D          

 24 26  0  0  0  0            999 V2000
    2.8763   -0.0688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8764    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    1.9937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4033    1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335    2.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    1.1687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4474    0.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7329    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -0.0688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6960   -0.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474   -0.0688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1619   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474   -0.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    0.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  6  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 21  1  6  0  0  0
 17 22  1  1  0  0  0
 10 23  1  1  0  0  0
  1 24  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM024087

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@@](C)(C=C)C=C1[C@@H](O)C[C@]1([H])C(C)(C)[C@H](O)CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17-,19-,20+/m1/s1

> <INCHI_KEY>
HRWWBCRSPUEXDM-XTMWUNHTSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.4669

> <EXACT_MASS>
304.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.310871680342885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4aR,4bS,7S,9S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,9-diol

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.413869845999999

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48935656994229

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.938494712210797

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6380992358736782

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
91.64859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,4bS,7S,9S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Oryzalexin D

> <CAS>
110268-98-9

$$$$