Mrv1652302102020362D          

 47 50  0  0  0  0            999 V2000
   15.4583    6.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    5.5669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1813    5.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9043    5.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9043    6.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1813    6.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6273    5.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3503    5.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3503    6.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6273    6.8192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0733    6.8192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0733    7.6540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3503    8.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6273    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7963    8.8964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5108    9.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0818    9.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5108   10.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2252   10.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2252   11.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9397   11.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5108   11.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7207    5.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9982    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9982    6.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3487    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6994    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0500    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4005    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7513    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1016    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4522    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8029    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5040    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9043    7.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0733    8.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3503    7.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6545    6.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1005    6.0637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    6.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7963    8.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  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  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
  2 23  1  1  0  0  0
  5 40  1  1  0  0  0
 12 41  1  1  0  0  0
  9 42  1  1  0  0  0
 10 43  1  6  0  0  0
 11 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 12  1  0  0  0  0
 11 45  1  0  0  0  0
 15 47  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063718

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-40(43)44-35-27-29-41(5)34(31-35)23-24-36-38-26-25-37(33(4)21-19-20-32(2)3)42(38,6)30-28-39(36)41/h23,32-33,35-39H,7-22,24-31H2,1-6H3/t33-,35+,36+,37?,38+,39+,41+,42-/m1/s1

> <INCHI_KEY>
BDBPUUADYAQHAV-LNVIZZJGSA-N

> <FORMULA>
C42H74O2

> <MOLECULAR_WEIGHT>
611.0358

> <EXACT_MASS>
610.568881612

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.00312906290945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl pentadecanoate

> <ALOGPS_LOGP>
10.43

> <JCHEM_LOGP>
13.589374268

> <ALOGPS_LOGS>
-7.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
189.60690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl pentadecanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063718

> <GENERIC_NAME>
CE(15:0)

$$$$