Mrv1652309112109442D
30 34 0 0 0 0 999 V2000
10.1873 2.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3700 2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0591 3.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8637 2.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0464 2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5401 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7228 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4119 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2165 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4458 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7629 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1116 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3919 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8601 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0480 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7677 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0192 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2071 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6752 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2358 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4237 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6116 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3313 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2513 -0.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9799 -1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7518 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9139 -0.5835 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
16 21 1 0 0 0 0
21 22 1 0 0 0 0
16 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
20 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
13 29 1 0 0 0 0
12 30 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0250634
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCCC4(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C30H52/c1-21(2)10-8-11-22(3)23-14-17-28(7)25-13-12-24-26(4,5)15-9-16-29(24)20-30(25,29)19-18-27(23,28)6/h21-25H,8-20H2,1-7H3
> <INCHI_KEY>
BSLYZLYLUUIFGZ-UHFFFAOYSA-N
> <FORMULA>
C30H52
> <MOLECULAR_WEIGHT>
412.746
> <EXACT_MASS>
412.406901674
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
82
> <JCHEM_AVERAGE_POLARIZABILITY>
54.75444799301087
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane
> <ALOGPS_LOGP>
7.55
> <JCHEM_LOGP>
9.184052927666666
> <ALOGPS_LOGS>
-7.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
129.66769999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.29e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane
> <JCHEM_VEBER_RULE>
1
$$$$