Mrv1652303032021532D
48 52 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 C 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
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
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-2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 2 0 0 0 0
2 4 1 0 0 0 0
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5 6 1 0 0 0 0
6 7 1 0 0 0 0
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15 16 1 0 0 0 0
15 17 2 0 0 0 0
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29 30 1 0 0 0 0
30 31 1 0 0 0 0
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32 33 1 0 0 0 0
33 34 1 0 0 0 0
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25 39 1 0 0 0 0
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46 48 1 0 0 0 0
M END
> <DATABASE_ID>
FDB034832
> <DATABASE_NAME>
foodb
> <SMILES>
CCCC1=C(C)C(C)=C(CCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1
> <INCHI_IDENTIFIER>
InChI=1S/C45H74O3/c1-9-17-41-33(5)34(6)42(48-41)20-14-12-10-11-13-15-21-43(46)47-36-26-28-44(7)35(30-36)22-23-37-39-25-24-38(32(4)19-16-18-31(2)3)45(39,8)29-27-40(37)44/h22,31-32,36-40H,9-21,23-30H2,1-8H3
> <INCHI_KEY>
CAMLOFZLMGEUMA-UHFFFAOYSA-N
> <FORMULA>
C45H74O3
> <MOLECULAR_WEIGHT>
663.0673
> <EXACT_MASS>
662.563796234
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
122
> <JCHEM_AVERAGE_POLARIZABILITY>
87.06126011101652
> <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-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate
> <ALOGPS_LOGP>
9.76
> <JCHEM_LOGP>
13.598169261333329
> <ALOGPS_LOGS>
-5.75
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-2.5777662715977505
> <JCHEM_POLAR_SURFACE_AREA>
39.44
> <JCHEM_REFRACTIVITY>
203.59890000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.17e-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-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB034832
> <GENERIC_NAME>
CE(DiMe(9,3))
$$$$