Mrv1652304032019052D          

 36 39  0  0  0  0            999 V2000
   -4.8525    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    3.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    3.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    3.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327   -0.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    4.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    1.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 11  1  0  0  0  0
 20  3  1  0  0  0  0
 20 12  1  0  0  0  0
 21  4  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 26 14  1  0  0  0  0
 27 24  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  2  0  0  0  0
 29  5  1  0  0  0  0
 29  6  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30  7  1  0  0  0  0
 30 15  1  0  0  0  0
 30 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31  8  1  0  0  0  0
 31 16  1  0  0  0  0
 31 28  1  0  0  0  0
 32  9  1  0  0  0  0
 32 18  1  0  0  0  0
 32 22  1  0  0  0  0
 32 31  1  0  0  0  0
 33 21  2  0  0  0  0
 34 23  2  0  0  0  0
 35 24  2  0  0  0  0
 36 21  1  0  0  0  0
 36 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304794

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O4/c1-19(2)11-10-12-20(3)22-13-16-31(8)28-23(34)17-25-29(5,6)26(36-21(4)33)14-15-30(25,7)27(28)24(35)18-32(22,31)9/h19-20,22,25-26H,10-18H2,1-9H3

> <INCHI_KEY>
MMVITYGCRCBTDU-UHFFFAOYSA-N

> <FORMULA>
C32H50O4

> <MOLECULAR_WEIGHT>
498.748

> <EXACT_MASS>
498.37091009

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.35110042854161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
7.218810689999998

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.30583462620607

> <JCHEM_PKA_STRONGEST_BASIC>
-6.656641782594965

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
144.23259999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0304794

> <GENERIC_NAME>
7,11-Dioxolanost-8-en-3-yl acetate

$$$$