Mrv0541 05061308202D          

 34 38  0  0  0  0            999 V2000
    8.1491    0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6188    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    2.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222   -2.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367   -0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788   -0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222   -0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222    0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077    0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    2.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9078   -1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367    0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077   -0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064    3.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -1.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222   -1.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20  9  2  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 10  1  0  0  0  0
 24 12  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28  5  1  0  0  0  0
 28 13  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  0  0  0  0
 29 16  1  0  0  0  0
 29 20  1  0  0  0  0
 30  7  1  0  0  0  0
 30 14  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 17  1  0  0  0  0
 31 18  1  0  0  0  0
 31 21  1  0  0  0  0
 31 25  1  0  0  0  0
 32 24  2  0  0  0  0
 33 25  2  0  0  0  0
 34  8  1  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029187

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-23H,10-19H2,1-8H3

> <INCHI_KEY>
PPMUFCXCVKVCSV-UHFFFAOYSA-N

> <FORMULA>
C31H48O3

> <MOLECULAR_WEIGHT>
468.711

> <EXACT_MASS>
468.360345402

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
56.0426303303276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
7.3042551950000005

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.95829272967781

> <JCHEM_PKA_STRONGEST_BASIC>
-6.951854839321695

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
137.57129999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl 3-oxo-12-oleanen-28-oate

> <CAS>
1721-58-0

$$$$