Mrv1533005141521462D
24 26 0 0 0 0 999 V2000
-0.3504 0.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0935 -0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5219 -1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3893 -0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2593 -1.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 -0.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6131 -1.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 -1.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3916 -0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5443 -0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9185 0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1400 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6480 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7929 0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2737 -0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8662 0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0559 -0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0173 -1.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8646 -2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4904 -2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0861 -2.4953 0.0000 O 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 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 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
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
2 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
5 18 1 0 0 0 0
7 13 1 0 0 0 0
10 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
M END
> <DATABASE_ID>
FDB031189
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OC1CCC2(C)CCC3=C(C)CCC(CC2C1=C)C3(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3
> <INCHI_KEY>
APIZAZFFQBVSJA-UHFFFAOYSA-N
> <FORMULA>
C22H34O2
> <MOLECULAR_WEIGHT>
330.512
> <EXACT_MASS>
330.255880335
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
39.08332507489132
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl acetate
> <ALOGPS_LOGP>
5.69
> <JCHEM_LOGP>
4.985462650333332
> <ALOGPS_LOGS>
-5.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.013853189373582
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
98.8249
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.21e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl acetate
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB031189
> <GENERIC_NAME>
taxa-4(20),11-dien-5-α-yl acetate
$$$$