Mrv0541 05061311092D          

 30 33  0  0  0  0            999 V2000
    8.1843   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5917   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7229   -2.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -3.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
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 29  7  1  0  0  0  0
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 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032773

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(C)CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18-21,23-27,30H,8-9,11-17H2,1-7H3

> <INCHI_KEY>
AOQRDALGACAKHI-UHFFFAOYSA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.7067

> <EXACT_MASS>
414.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.240233006058176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.12

> <JCHEM_LOGP>
7.764880953333335

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957638198850066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0677290518229814

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.63669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
24alpha-Methyllophenol

> <CAS>
33903-17-2

$$$$