Mrv0541 05061308152D          

 21 23  0  0  0  0            999 V2000
    7.3954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  1  0  0  0  0
 20  5  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029089

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=C(O)C=C2C(C=CC3C(C)(C)CCCC23C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h7-8,11-13,18,21H,6,9-10H2,1-5H3

> <INCHI_KEY>
NCHINJPZLGMLCY-UHFFFAOYSA-N

> <FORMULA>
C20H28O

> <MOLECULAR_WEIGHT>
284.4357

> <EXACT_MASS>
284.214015518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.01409729932479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a-hexahydrophenanthren-3-ol

> <ALOGPS_LOGP>
6.49

> <JCHEM_LOGP>
5.974285150666667

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.039242276809222

> <JCHEM_PKA_STRONGEST_BASIC>
-5.704798338263012

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
90.82429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
delta6-Dehydroferruginol

> <CAS>
34539-84-9

$$$$