Mrv0541 05061308082D          

 31 35  0  0  0  0            999 V2000
    8.7382    2.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816   -2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211   -2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4526   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092   -1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4526    1.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803   -2.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4526    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947   -1.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7381   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7381    1.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237    1.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369   -1.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7382    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5948   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -2.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  2  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 10  1  0  0  0  0
 24 13  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  0  0  0  0
 27 14  1  0  0  0  0
 27 17  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  0  0  0  0
 28 15  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  7  1  0  0  0  0
 29 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30  8  1  0  0  0  0
 30 16  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028875

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C3CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3

> <INCHI_KEY>
ZYOCVAPRXVCQQR-UHFFFAOYSA-N

> <FORMULA>
C30H48O

> <MOLECULAR_WEIGHT>
424.7015

> <EXACT_MASS>
424.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.234859094813864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-one

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
8.011574186666666

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.962170442253562

> <JCHEM_PKA_STRONGEST_BASIC>
-7.47088496448267

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
130.08599999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-tetradecahydro-1H-picen-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Taraxasterone

> <CAS>
6786-16-9

$$$$