Mrv1652305271900052D          

 45 48  0  0  1  0            999 V2000
   16.7298   -4.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5145   -3.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9994   -4.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5145   -5.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7298   -4.9601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0154   -5.3726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3009   -4.9601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3009   -4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0154   -3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0154   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3009   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5864   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5864   -5.3726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8719   -4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1574   -5.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1574   -6.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8719   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8743   -3.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1276   -3.3280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9122   -3.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0838   -4.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8684   -4.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0400   -5.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4268   -6.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6258   -4.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4429   -6.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9560   -2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8246   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3747   -5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8743   -5.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3429   -3.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9548   -4.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7284   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7284   -5.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0139   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2995   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5850   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1560   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7270   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 18  1  1  0  0  0
  7 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 13 25  1  1  0  0  0
 17 12  1  0  0  0  0
 11 12  2  0  0  0  0
  6  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5 30  1  6  0  0  0
  8  7  1  0  0  0  0
  7 29  1  6  0  0  0
  6  7  1  0  0  0  0
 10  6  1  0  0  0  0
  6 32  1  1  0  0  0
  3  2  1  0  0  0  0
 19  2  1  0  0  0  0
  2 31  1  6  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 20 19  1  0  0  0  0
 19 27  1  6  0  0  0
 16 15  1  0  0  0  0
 16 26  1  1  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 28 23  1  0  0  0  0
 33 26  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  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
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022932

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCC)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1

> <INCHI_KEY>
RMLFYKFCGMSLTB-ZBDFTZOCSA-N

> <FORMULA>
C39H68O2

> <MOLECULAR_WEIGHT>
568.956

> <EXACT_MASS>
568.52193142

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
76.6507091198177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,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 dodecanoate

> <ALOGPS_LOGP>
9.93

> <JCHEM_LOGP>
12.255668272999998

> <ALOGPS_LOGS>
-7.89

> <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>
175.80389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,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 dodecanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022932

> <GENERIC_NAME>
CE(12:0)

$$$$