Mrv1652304032019052D
36 39 0 0 0 0 999 V2000
-4.8525 2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1381 1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2802 1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0917 0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9967 2.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7848 2.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0568 1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2249 3.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4251 1.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7091 2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4795 3.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 0.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 0.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 3.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9060 3.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4429 1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1381 2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2802 2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2847 0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5657 2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0990 3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2499 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2228 1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8019 1.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9679 2.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6089 1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7400 2.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1880 2.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7327 -0.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8441 4.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5048 0.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0298 1.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0 0 0 0
12 10 1 0 0 0 0
15 14 1 0 0 0 0
16 13 1 0 0 0 0
19 1 1 0 0 0 0
19 2 1 0 0 0 0
19 11 1 0 0 0 0
20 3 1 0 0 0 0
20 12 1 0 0 0 0
21 4 1 0 0 0 0
22 13 1 0 0 0 0
22 20 1 0 0 0 0
23 17 1 0 0 0 0
24 18 1 0 0 0 0
25 17 1 0 0 0 0
26 14 1 0 0 0 0
27 24 1 0 0 0 0
28 23 1 0 0 0 0
28 27 2 0 0 0 0
29 5 1 0 0 0 0
29 6 1 0 0 0 0
29 25 1 0 0 0 0
29 26 1 0 0 0 0
30 7 1 0 0 0 0
30 15 1 0 0 0 0
30 25 1 0 0 0 0
30 27 1 0 0 0 0
31 8 1 0 0 0 0
31 16 1 0 0 0 0
31 28 1 0 0 0 0
32 9 1 0 0 0 0
32 18 1 0 0 0 0
32 22 1 0 0 0 0
32 31 1 0 0 0 0
33 21 2 0 0 0 0
34 23 2 0 0 0 0
35 24 2 0 0 0 0
36 21 1 0 0 0 0
36 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB098375
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CCCC(C)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3=O
> <INCHI_IDENTIFIER>
InChI=1S/C32H50O4/c1-19(2)11-10-12-20(3)22-13-16-31(8)28-23(34)17-25-29(5,6)26(36-21(4)33)14-15-30(25,7)27(28)24(35)18-32(22,31)9/h19-20,22,25-26H,10-18H2,1-9H3
> <INCHI_KEY>
MMVITYGCRCBTDU-UHFFFAOYSA-N
> <FORMULA>
C32H50O4
> <MOLECULAR_WEIGHT>
498.748
> <EXACT_MASS>
498.37091009
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
86
> <JCHEM_AVERAGE_POLARIZABILITY>
60.35110042854161
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate
> <ALOGPS_LOGP>
6.42
> <JCHEM_LOGP>
7.218810689999998
> <ALOGPS_LOGS>
-6.15
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.30583462620607
> <JCHEM_PKA_STRONGEST_BASIC>
-6.656641782594965
> <JCHEM_POLAR_SURFACE_AREA>
60.44
> <JCHEM_REFRACTIVITY>
144.23259999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.52e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB098375
> <GENERIC_NAME>
7,11-Dioxolanost-8-en-3-yl acetate
$$$$