Mrv0541 05061308122D          

 24 27  0  0  0  0            999 V2000
   -0.6778    1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606    4.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    2.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862    2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988    3.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    3.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 15  1  2  0  0  0  0
 15 12  1  0  0  0  0
 16  2  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 19  7  1  0  0  0  0
 20  3  1  0  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  0  0  0  0
 21 10  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 19  1  0  0  0  0
 23 16  2  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013629

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OCC1(C)CCCC2(C)C3CCC4CC3(CC4=C)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O2/c1-15-12-22-11-8-18-20(3,14-24-16(2)23)9-5-10-21(18,4)19(22)7-6-17(15)13-22/h17-19H,1,5-14H2,2-4H3

> <INCHI_KEY>
FNLMCLYZRZJKQZ-UHFFFAOYSA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.5042

> <EXACT_MASS>
330.255880332

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.60535615315846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-5-yl}methyl acetate

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.776492419000002

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9950299512819045

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
96.57259999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-5-yl}methyl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013629

> <GENERIC_NAME>
ent-16-Kauren-19-ol acetate

$$$$