Mrv0541 05061308382D          

 31 31  0  0  0  0            999 V2000
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 20 19  2  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 13  2  0  0  0  0
 24  3  1  0  0  0  0
 24 14  2  0  0  0  0
 24 16  1  0  0  0  0
 25  4  1  0  0  0  0
 25 15  2  0  0  0  0
 25 17  1  0  0  0  0
 26  5  1  0  0  0  0
 26 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27  6  1  0  0  0  0
 27 21  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 20  1  0  0  0  0
 29 27  2  0  0  0  0
 30  7  1  0  0  0  0
 30  8  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029579

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O/c1-23(2)13-11-16-24(3)14-9-10-15-25(4)17-12-18-26(5)19-20-29-27(6)21-28(31)22-30(29,7)8/h9-20,28,31H,21-22H2,1-8H3/b10-9+,16-11+,17-12+,20-19+,24-14-,25-15+,26-18-

> <INCHI_KEY>
GKMHSJYLRXLVRG-BIIAHISDSA-N

> <FORMULA>
C30H42O

> <MOLECULAR_WEIGHT>
418.6539

> <EXACT_MASS>
418.323565966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.869243436110494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,5-trimethyl-4-[(1E,3Z,5E,7E,9E,11Z,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]cyclohex-3-en-1-ol

> <ALOGPS_LOGP>
7.52

> <JCHEM_LOGP>
7.183731039333336

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089784856860705

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
147.6566

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,5-trimethyl-4-[(1E,3Z,5E,7E,9E,11Z,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]cyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
beta-Citraurinene

> <CAS>
58947-97-0

$$$$