Mrv1533005141521472D          

 31 33  0  0  0  0            999 V2000
    9.6724    3.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2824    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7170    2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679    2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2433    2.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587   -0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.3610    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 29  1  0  0  0  0
 18 29  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042418

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC=C(C)CCC=C(C)C)C1(C)CCC2=C1CCC1C(C)(C)C(O)CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3

> <INCHI_KEY>
DGAGPZOBTQYNRE-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.729

> <EXACT_MASS>
426.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
53.90444403488671

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(6,10-dimethylundeca-5,9-dien-2-yl)-3,6,6,9a-tetramethyl-1H,2H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-7-ol

> <ALOGPS_LOGP>
8.47

> <JCHEM_LOGP>
8.066890056

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553786825963073

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069736423237507

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
137.37519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(6,10-dimethylundeca-5,9-dien-2-yl)-3,6,6,9a-tetramethyl-1H,2H,4H,5H,5aH,7H,8H,9H-cyclopenta[a]naphthalen-7-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
thalianol

$$$$