Mrv1533005141521462D          

 21 23  0  0  0  0            999 V2000
   -0.3504    0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -1.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   -1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -1.4115    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  5 18  1  0  0  0  0
  7 13  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042413

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C2CCC3(C)CCC(O)C(=C)C3CC(CC1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3

> <INCHI_KEY>
QHDGSWAXTYWVOP-UHFFFAOYSA-N

> <FORMULA>
C20H32O

> <MOLECULAR_WEIGHT>
288.475

> <EXACT_MASS>
288.24531565

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.16431553078531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-ol

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
4.54433724

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.095879188633656

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4446624428916381

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
89.6734

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
taxa-4(20),11-dien-5α-ol

$$$$