Mrv1652305152101362D
35 35 0 0 0 0 999 V2000
-7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 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
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.8875 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
-5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
9 8 2 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 2 0 0 0 0
13 11 2 0 0 0 0
17 2 1 0 0 0 0
17 7 2 0 0 0 0
17 14 1 0 0 0 0
18 3 1 0 0 0 0
18 12 1 0 0 0 0
18 15 2 0 0 0 0
19 4 1 0 0 0 0
19 14 2 0 0 0 0
19 15 1 0 0 0 0
20 5 1 0 0 0 0
21 13 1 0 0 0 0
21 20 2 0 0 0 0
22 16 2 0 0 0 0
22 20 1 0 0 0 0
23 16 1 0 0 0 0
24 23 2 0 0 0 0
25 6 1 0 0 0 0
25 22 1 0 0 0 0
26 21 1 0 0 0 0
26 23 1 0 0 0 0
27 7 1 0 0 0 0
28 8 1 0 0 0 0
29 9 1 0 0 0 0
30 10 1 0 0 0 0
31 11 1 0 0 0 0
32 12 1 0 0 0 0
33 13 1 0 0 0 0
34 14 1 0 0 0 0
35 15 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0006359
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(C)=C(\C)/C(/[H])=C(\C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C1=C(C)C(OC)=CC(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C23H28O3/c1-7-17(2)14-19(4)15-18(3)12-10-8-9-11-13-21-20(5)22(25-6)16-23(24)26-21/h7-16H,1-6H3/b9-8+,12-10+,13-11+,17-7+,18-15+,19-14+
> <INCHI_KEY>
OYWYCUVDFLSMOF-JLQIEDEZSA-N
> <FORMULA>
C23H28O3
> <MOLECULAR_WEIGHT>
352.474
> <EXACT_MASS>
352.203844762
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
42.68066748490466
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaen-1-yl]-2H-pyran-2-one
> <ALOGPS_LOGP>
6.07
> <JCHEM_LOGP>
5.032509355666666
> <ALOGPS_LOGS>
-5.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.834576706968694
> <JCHEM_POLAR_SURFACE_AREA>
35.53
> <JCHEM_REFRACTIVITY>
117.3667
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.84e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaen-1-yl]pyran-2-one
> <JCHEM_VEBER_RULE>
1
$$$$