Mrv1652306172222042D
34 33 0 0 0 0 999 V2000
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -0.8250 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
11.4315 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.8250 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
12.8605 -0.0000 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
10.0026 -0.0000 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
7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 0.4125 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
12.1460 0.4125 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
10.7171 0.4125 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
9.2881 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -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
11.4315 -0.0000 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
8.5737 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 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
10.7171 1.2375 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
7.8592 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 1 2 0 0 0 0
15 10 1 0 0 0 0
16 11 1 0 0 0 0
17 10 1 0 0 0 0
18 11 1 0 0 0 0
19 12 1 0 0 0 0
20 13 1 0 0 0 0
21 12 1 0 0 0 0
22 13 1 0 0 0 0
23 14 1 0 0 0 0
24 14 1 0 0 0 0
25 2 1 0 0 0 0
25 3 1 0 0 0 0
25 15 2 0 0 0 0
26 4 2 0 0 0 0
26 9 1 0 0 0 0
26 16 1 0 0 0 0
27 5 1 0 0 0 0
27 17 1 0 0 0 0
27 19 2 0 0 0 0
28 6 1 0 0 0 0
28 18 2 0 0 0 0
28 20 1 0 0 0 0
29 7 1 0 0 0 0
29 21 1 0 0 0 0
29 23 2 0 0 0 0
30 8 1 0 0 0 0
30 22 2 0 0 0 0
30 24 1 0 0 0 0
31 18 1 0 0 0 0
32 19 1 0 0 0 0
33 22 1 0 0 0 0
34 23 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0055772
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CCC(=C)C=C)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C30H48/c1-9-26(4)16-11-18-28(6)20-13-22-30(8)24-14-23-29(7)21-12-19-27(5)17-10-15-25(2)3/h9,15,18-19,22-23H,1,4,10-14,16-17,20-21,24H2,2-3,5-8H3/b27-19+,28-18+,29-23+,30-22+
> <INCHI_KEY>
HVNMFMZGDPZXND-ICZYJQKRSA-N
> <FORMULA>
C30H48
> <MOLECULAR_WEIGHT>
408.714
> <EXACT_MASS>
408.375601546
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
78
> <JCHEM_AVERAGE_POLARIZABILITY>
55.6960930852026
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6E,10E,14E,18E)-7,11,15,19,23-pentamethyl-3-methylidenetetracosa-1,6,10,14,18,22-hexaene
> <JCHEM_LOGP>
10.175957236666667
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
143.5894
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(6E,10E,14E,18E)-7,11,15,19,23-pentamethyl-3-methylidenetetracosa-1,6,10,14,18,22-hexaene
> <JCHEM_VEBER_RULE>
0
$$$$