Mrv1652303032021532D          

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    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 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   12.4934   -7.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8290   -7.9630    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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    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
   -4.9924   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5445   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2474   -2.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0543   -2.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3093   -3.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1162   -3.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3712   -4.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6683   -2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
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 17 19  2  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
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  1 26  1  0  0  0  0
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 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064169

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C1=C(CCCCC)OC(CCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C48H80O3/c1-8-9-16-22-39-33-37(5)45(50-39)23-17-14-12-10-11-13-15-18-24-46(49)51-40-29-31-47(6)38(34-40)25-26-41-43-28-27-42(36(4)21-19-20-35(2)3)48(43,7)32-30-44(41)47/h25,33,35-36,40-44H,8-24,26-32,34H2,1-7H3

> <INCHI_KEY>
AAZXFALIBYEKBE-UHFFFAOYSA-N

> <FORMULA>
C48H80O3

> <MOLECULAR_WEIGHT>
705.147

> <EXACT_MASS>
704.610746426

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.57671025693233

> <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-methyl-5-pentylfuran-2-yl)undecanoate

> <ALOGPS_LOGP>
10.28

> <JCHEM_LOGP>
14.863022532000002

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6701486394744096

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
216.96170000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-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-methyl-5-pentylfuran-2-yl)undecanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064169

> <GENERIC_NAME>
CE(MonoMe(11,5))

$$$$