Mrv0541 02241220452D          

 24 26  0  0  0  0            999 V2000
   -2.7696    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -0.9134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7696   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -0.9134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0552   -0.0884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3407    0.3241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3407   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    1.1491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8027    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -0.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -1.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  6  0  0  0
  7 18  1  1  0  0  0
  6 19  1  6  0  0  0
  5 20  1  1  0  0  0
  3 21  1  6  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024088

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@@](C)(C=C)C=C1CC[C@]1([H])C(C)(CO)[C@H](O)CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5,12,15-17,21-22H,1,6-11,13H2,2-4H3/t15-,16+,17-,18-,19+,20?/m1/s1

> <INCHI_KEY>
OJSKJQFODPKTBT-QNSYIDHGSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.4669

> <EXACT_MASS>
304.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.59609553691454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4aS,4bR,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-2-ol

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.363909756333334

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.270309304625695

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.48592146300977

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785455404066977

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
91.9078

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,4bR,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Oryzalexin F

> <CAS>
156551-07-4

$$$$