Mrv0541 02241211522D          

 31 34  0  0  0  0            999 V2000
    3.0660    1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005    1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    0.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523   -0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    1.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -1.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266   -2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  2  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 30  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032572

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25H,9,11,13-19H2,1-8H3

> <INCHI_KEY>
QQWIMVRGPKFDGM-UHFFFAOYSA-N

> <FORMULA>
C30H48O

> <MOLECULAR_WEIGHT>
424.7015

> <EXACT_MASS>
424.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.35788422149423

> <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-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

> <ALOGPS_LOGP>
8.43

> <JCHEM_LOGP>
8.313858051333332

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.911733493580495

> <JCHEM_PKA_STRONGEST_BASIC>
-7.471091142986655

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
133.98899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Butyrospermone

> <CAS>
81738-57-0

$$$$