Mrv1652303032021532D
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 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
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>
FDB034833
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCC1=C(C)C(C)=C(CCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1
> <INCHI_IDENTIFIER>
InChI=1S/C47H78O3/c1-9-10-15-21-43-35(5)36(6)44(50-43)22-16-13-11-12-14-17-23-45(48)49-38-28-30-46(7)37(32-38)24-25-39-41-27-26-40(34(4)20-18-19-33(2)3)47(41,8)31-29-42(39)46/h24,33-34,38-42H,9-23,25-32H2,1-8H3
> <INCHI_KEY>
CFSYOBDRXRLAKM-UHFFFAOYSA-N
> <FORMULA>
C47H78O3
> <MOLECULAR_WEIGHT>
691.1204
> <EXACT_MASS>
690.595096362
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
128
> <JCHEM_AVERAGE_POLARIZABILITY>
90.65316343129456
> <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-pentylfuran-2-yl)nonanoate
> <ALOGPS_LOGP>
10.00
> <JCHEM_LOGP>
14.487306591333331
> <ALOGPS_LOGS>
-5.79
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-2.5779241108929853
> <JCHEM_POLAR_SURFACE_AREA>
39.44
> <JCHEM_REFRACTIVITY>
212.80090000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.13e-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-pentylfuran-2-yl)nonanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB034833
> <GENERIC_NAME>
CE(DiMe(9,5))
$$$$