Mrv1652310172219492D
42 41 0 0 0 0 999 V2000
16.5000 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6750 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4375 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2000 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9625 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 5.0013 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
8.2500 4.2868 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
7.0125 3.5724 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
5.7750 2.8579 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
4.5375 2.1434 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
3.3000 1.4289 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 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
0.8250 0.0000 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
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.4454 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
4.5375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6750 9.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6750 7.7487 0.0000 C 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 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
27 35 1 0 0 0 0
23 36 1 0 0 0 0
19 37 1 0 0 0 0
14 38 1 0 0 0 0
10 39 1 0 0 0 0
6 40 1 0 0 0 0
2 41 1 0 0 0 0
2 42 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0057095
> <DATABASE_NAME>
MIME
> <SMILES>
C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C40H58O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-17,19-29,41-42H,18,30-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,29-17+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
> <INCHI_KEY>
NJDYXCXZPKNDPR-ABMRICDRSA-N
> <FORMULA>
C40H58O2
> <MOLECULAR_WEIGHT>
570.902
> <EXACT_MASS>
570.443681108
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
100
> <JCHEM_AVERAGE_POLARIZABILITY>
75.17965905357747
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26-dodecaene-2,31-diol
> <ALOGPS_LOGP>
8.67
> <JCHEM_LOGP>
9.438839755333333
> <ALOGPS_LOGS>
-6.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.607813406548757
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.567969329699817
> <JCHEM_PKA_STRONGEST_BASIC>
-0.9283389057844612
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
200.89480000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.65e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26-dodecaene-2,31-diol
> <JCHEM_VEBER_RULE>
0
$$$$