Mrv0541 02241214302D          

 32 36  0  0  0  0            999 V2000
    2.1434    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7136   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9592   -2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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
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 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028541

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1CCC2(C)C(CCC3(C)C2CCC2C4=CC(C)(C)CCC4(C)CCC32C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O/c1-26(2)16-17-28(5)18-19-30(7)21(22(28)20-26)10-11-24-29(6)14-13-25(32-9)27(3,4)23(29)12-15-31(24,30)8/h20-21,23-25H,10-19H2,1-9H3

> <INCHI_KEY>
YZBNXQLCEJJXSC-UHFFFAOYSA-N

> <FORMULA>
C31H52O

> <MOLECULAR_WEIGHT>
440.744

> <EXACT_MASS>
440.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
56.48250048338038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicene

> <ALOGPS_LOGP>
7.90

> <JCHEM_LOGP>
8.046267338

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.126412936667557

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
136.65849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methoxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydropicene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Miliacin

> <CAS>
5945-45-9

$$$$