Mrv1652305152100212D
55 56 0 0 0 0 999 V2000
5.7158 -6.6000 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
7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.0750 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
8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 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
7.1447 -6.6000 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
7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 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
6.4302 -6.1875 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
7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.9000 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
9.2881 -11.1375 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
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -10.3125 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
-0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 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
9.2881 -8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -10.3125 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
12 11 2 0 0 0 0
15 11 1 0 0 0 0
16 12 1 0 0 0 0
17 13 2 0 0 0 0
18 14 2 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
24 23 2 0 0 0 0
25 21 2 0 0 0 0
26 22 2 0 0 0 0
28 1 1 0 0 0 0
28 15 2 0 0 0 0
28 17 1 0 0 0 0
29 2 1 0 0 0 0
29 16 2 0 0 0 0
29 18 1 0 0 0 0
30 3 1 0 0 0 0
30 19 2 0 0 0 0
30 21 1 0 0 0 0
31 4 1 0 0 0 0
31 20 2 0 0 0 0
31 22 1 0 0 0 0
32 5 1 0 0 0 0
32 23 1 0 0 0 0
33 6 1 0 0 0 0
33 24 1 0 0 0 0
34 7 1 0 0 0 0
34 27 1 0 0 0 0
35 8 1 0 0 0 0
35 32 2 0 0 0 0
36 9 1 0 0 0 0
37 10 1 0 0 0 0
37 36 2 0 0 0 0
38 25 1 0 0 0 0
38 33 2 0 0 0 0
38 35 1 0 0 0 0
39 26 1 0 0 0 0
39 34 2 0 0 0 0
39 36 1 0 0 0 0
40 27 2 0 0 0 0
40 37 1 0 0 0 0
41 40 1 0 0 0 0
42 11 1 0 0 0 0
43 12 1 0 0 0 0
44 13 1 0 0 0 0
45 14 1 0 0 0 0
46 15 1 0 0 0 0
47 16 1 0 0 0 0
48 17 1 0 0 0 0
49 18 1 0 0 0 0
50 19 1 0 0 0 0
51 20 1 0 0 0 0
52 21 1 0 0 0 0
53 22 1 0 0 0 0
54 25 1 0 0 0 0
55 26 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0004333
> <DATABASE_NAME>
MIME
> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C=C(O)C(C)=C1C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C=CC(C)=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C40H48O/c1-28(17-13-19-30(3)21-25-38-33(6)24-23-32(5)35(38)8)15-11-12-16-29(2)18-14-20-31(4)22-26-39-34(7)27-40(41)37(10)36(39)9/h11-27,41H,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,28-15+,29-16+,30-19+,31-20+
> <INCHI_KEY>
AATNFCIRDPNDRP-YRKVFUNNSA-N
> <FORMULA>
C40H48O
> <MOLECULAR_WEIGHT>
544.823
> <EXACT_MASS>
544.370516166
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
89
> <JCHEM_AVERAGE_POLARIZABILITY>
71.11542206691638
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,3,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]phenol
> <ALOGPS_LOGP>
8.99
> <JCHEM_LOGP>
12.281220339
> <ALOGPS_LOGS>
-6.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.05349529387092
> <JCHEM_PKA_STRONGEST_BASIC>
-5.936110717811187
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
193.4177000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.37e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]phenol
> <JCHEM_VEBER_RULE>
1
$$$$