Mrv1652303182019582D          

 50 54  0  0  0  0            999 V2000
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0418   -4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2133   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5938   -4.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4143   -4.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1813   -5.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3744   -5.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5169   -6.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3374   -6.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6729   -7.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
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 30 31  1  0  0  0  0
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 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064163

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C47H78O3/c1-9-19-43-35(5)36(6)44(50-43)22-16-14-12-10-11-13-15-17-23-45(48)49-38-28-30-46(7)37(32-38)24-25-39-41-27-26-40(34(4)21-18-20-33(2)3)47(41,8)31-29-42(39)46/h24,33-34,38-42H,9-23,25-32H2,1-8H3

> <INCHI_KEY>
GWPOWQHYFOHQNJ-UHFFFAOYSA-N

> <FORMULA>
C47H78O3

> <MOLECULAR_WEIGHT>
691.1204

> <EXACT_MASS>
690.595096362

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
91.36135404082542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate

> <ALOGPS_LOGP>
10.03

> <JCHEM_LOGP>
14.487306591333331

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.577766271597747

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
212.80090000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064163

> <GENERIC_NAME>
CE(DiMe(11,3))

$$$$