Mrv1652305142120072D
65 64 0 0 0 0 999 V2000
1.2375 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3480 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6625 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1875 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6000 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 -2.8579 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
2.0625 -10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -11.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -9.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6000 -2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -4.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -5.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -7.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -8.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 -4.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13 12 2 0 0 0 0
20 12 1 0 0 0 0
21 14 2 0 0 0 0
22 14 1 0 0 0 0
23 15 2 0 0 0 0
24 16 2 0 0 0 0
25 15 1 0 0 0 0
26 16 1 0 0 0 0
27 17 1 0 0 0 0
28 18 2 0 0 0 0
29 19 2 0 0 0 0
30 13 1 0 0 0 0
31 17 2 0 0 0 0
32 18 1 0 0 0 0
33 19 1 0 0 0 0
35 1 1 0 0 0 0
35 20 2 0 0 0 0
35 21 1 0 0 0 0
36 2 1 0 0 0 0
36 22 2 0 0 0 0
36 23 1 0 0 0 0
37 3 1 0 0 0 0
37 24 1 0 0 0 0
37 27 2 0 0 0 0
38 4 1 0 0 0 0
38 25 2 0 0 0 0
38 28 1 0 0 0 0
39 5 1 0 0 0 0
39 26 2 0 0 0 0
39 29 1 0 0 0 0
40 30 2 0 0 0 0
40 31 1 0 0 0 0
40 34 1 0 0 0 0
41 6 1 0 0 0 0
41 7 1 0 0 0 0
41 32 1 0 0 0 0
42 8 1 0 0 0 0
42 9 1 0 0 0 0
42 33 1 0 0 0 0
43 34 2 0 0 0 0
44 10 1 0 0 0 0
44 41 1 0 0 0 0
45 11 1 0 0 0 0
45 42 1 0 0 0 0
46 12 1 0 0 0 0
47 13 1 0 0 0 0
48 14 1 0 0 0 0
49 15 1 0 0 0 0
50 16 1 0 0 0 0
51 17 1 0 0 0 0
52 18 1 0 0 0 0
53 19 1 0 0 0 0
54 20 1 0 0 0 0
55 21 1 0 0 0 0
56 22 1 0 0 0 0
57 23 1 0 0 0 0
58 24 1 0 0 0 0
59 25 1 0 0 0 0
60 26 1 0 0 0 0
61 27 1 0 0 0 0
62 28 1 0 0 0 0
63 29 1 0 0 0 0
64 30 1 0 0 0 0
65 31 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0000865
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC(C)(C)OC)=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(/C=O)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])CC(C)(C)OC
> <INCHI_IDENTIFIER>
InChI=1S/C42H58O3/c1-35(21-14-22-36(2)23-15-25-38(4)28-18-32-41(6,7)44-10)20-12-13-30-40(34-43)31-17-27-37(3)24-16-26-39(5)29-19-33-42(8,9)45-11/h12-31,34H,32-33H2,1-11H3/b13-12+,21-14+,23-15+,24-16+,28-18+,29-19+,31-17+,35-20+,36-22+,37-27+,38-25+,39-26+,40-30+
> <INCHI_KEY>
ZPYRTVUAMSRSOX-YHCBAUBSSA-N
> <FORMULA>
C42H58O3
> <MOLECULAR_WEIGHT>
610.923
> <EXACT_MASS>
610.438595728
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
103
> <JCHEM_AVERAGE_POLARIZABILITY>
79.7935279267791
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E)-19-methoxy-2-[(1E,3E,5E,7E,9E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal
> <ALOGPS_LOGP>
8.82
> <JCHEM_LOGP>
9.396247452666666
> <ALOGPS_LOGS>
-6.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7291689275347317
> <JCHEM_POLAR_SURFACE_AREA>
35.53
> <JCHEM_REFRACTIVITY>
212.30560000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.52e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E)-19-methoxy-2-[(1E,3E,5E,7E,9E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal
> <JCHEM_VEBER_RULE>
0
$$$$