Mrv1652303032021542D          

 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
    8.6129   -4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649   -4.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854   -4.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7524   -5.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454   -5.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879   -6.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084   -6.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440   -7.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0645   -7.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4000   -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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 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  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 27 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 42  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064171

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H76O3/c1-8-9-14-20-37-31-35(5)43(48-37)21-15-12-10-11-13-16-22-44(47)49-38-27-29-45(6)36(32-38)23-24-39-41-26-25-40(34(4)19-17-18-33(2)3)46(41,7)30-28-42(39)45/h23,31,33-34,38-42H,8-22,24-30,32H2,1-7H3

> <INCHI_KEY>
XDRZCIXEBLTNKS-UHFFFAOYSA-N

> <FORMULA>
C46H76O3

> <MOLECULAR_WEIGHT>
677.0938

> <EXACT_MASS>
676.579446298

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
88.61800349056344

> <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 9-(3-methyl-5-pentylfuran-2-yl)nonanoate

> <ALOGPS_LOGP>
10.07

> <JCHEM_LOGP>
13.973885202000002

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.670148639474413

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
207.75970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-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 9-(3-methyl-5-pentylfuran-2-yl)nonanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064171

> <GENERIC_NAME>
CE(MonoMe(9,5))

$$$$