Mrv1652305152105342D
63 62 0 0 0 0 999 V2000
-10.4151 18.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9862 18.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6993 10.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6993 6.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5572 15.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1283 13.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6993 8.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6993 8.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9862 16.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1283 11.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5572 13.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7006 16.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4138 9.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 7.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9862 15.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1283 10.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 6.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2717 14.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8427 11.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5572 13.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -0.9355 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
0.3020 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7006 17.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4138 10.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 6.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2717 15.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8427 12.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 9.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4138 7.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4138 11.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 5.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8427 14.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 2.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1283 8.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 8.1395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8427 10.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 6.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9862 13.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5572 11.4395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 5.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2717 12.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 4.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 3.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -0.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13 12 2 0 0 0 0
19 14 1 0 0 0 0
20 12 1 0 0 0 0
21 13 1 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 17 1 0 0 0 0
26 15 1 0 0 0 0
27 16 1 0 0 0 0
28 17 2 0 0 0 0
29 18 2 0 0 0 0
30 18 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
36 1 1 0 0 0 0
36 2 1 0 0 0 0
36 19 2 0 0 0 0
37 3 2 0 0 0 0
37 4 1 0 0 0 0
38 5 1 0 0 0 0
38 20 2 0 0 0 0
38 23 1 0 0 0 0
39 6 1 0 0 0 0
39 21 2 0 0 0 0
39 24 1 0 0 0 0
40 7 1 0 0 0 0
40 22 1 0 0 0 0
40 25 2 0 0 0 0
41 8 1 0 0 0 0
41 26 2 0 0 0 0
41 28 1 0 0 0 0
42 9 1 0 0 0 0
42 27 2 0 0 0 0
42 29 1 0 0 0 0
43 10 1 0 0 0 0
43 30 2 0 0 0 0
43 31 1 0 0 0 0
44 11 1 0 0 0 0
44 32 2 0 0 0 0
44 35 1 0 0 0 0
45 33 1 0 0 0 0
45 34 1 0 0 0 0
45 37 1 0 0 0 0
46 35 1 0 0 0 0
47 12 1 0 0 0 0
48 13 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 20 1 0 0 0 0
54 21 1 0 0 0 0
55 23 1 0 0 0 0
56 24 1 0 0 0 0
57 25 1 0 0 0 0
58 26 1 0 0 0 0
59 27 1 0 0 0 0
60 28 1 0 0 0 0
61 29 1 0 0 0 0
62 30 1 0 0 0 0
63 32 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0011865
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC(CC\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)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)CCC=C(C)C)C(C)=C)=C(\C)CO
> <INCHI_IDENTIFIER>
InChI=1S/C45H64O/c1-36(2)19-14-22-40(7)25-17-28-41(8)26-15-23-38(5)20-12-13-21-39(6)24-16-27-42(9)29-18-30-43(10)31-33-45(37(3)4)34-32-44(11)35-46/h12-13,15-21,23-30,32,45-46H,3,14,22,31,33-35H2,1-2,4-11H3/b13-12+,23-15+,24-16+,28-17+,29-18+,38-20+,39-21+,40-25+,41-26+,42-27+,43-30+,44-32+
> <INCHI_KEY>
DVCGBQVEWVCRNX-WJDABEKTSA-N
> <FORMULA>
C45H64O
> <MOLECULAR_WEIGHT>
621.006
> <EXACT_MASS>
620.495716681
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
110
> <JCHEM_AVERAGE_POLARIZABILITY>
84.1668521696855
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol
> <ALOGPS_LOGP>
9.22
> <JCHEM_LOGP>
12.211159039333332
> <ALOGPS_LOGS>
-6.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.644011434963762
> <JCHEM_PKA_STRONGEST_BASIC>
-2.07970939834685
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
222.25840000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.78e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol
> <JCHEM_VEBER_RULE>
0
$$$$