Mrv1652309112114532D
30 33 0 0 0 0 999 V2000
-6.9960 -2.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2815 -2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2815 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5670 -2.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8525 -2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1381 -2.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 -2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7091 -2.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6229 -3.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8159 -3.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4034 -3.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9555 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7005 -1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8935 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3415 -2.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5965 -3.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0444 -3.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 -3.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0175 -2.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4655 -2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7204 -1.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5274 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0794 -1.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8245 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 -2.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0240 -3.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0866 -1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5686 -2.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9185 -3.8586 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
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
20 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
21 28 1 0 0 0 0
13 29 1 0 0 0 0
12 30 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0253976
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)CCCC(C)C1CCC2(C)C3CCC4C(C)(C)CCCC4(C)C3CCC12C
> <INCHI_IDENTIFIER>
InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3
> <INCHI_KEY>
ZQIOPEXWVBIZAV-UHFFFAOYSA-N
> <FORMULA>
C30H54
> <MOLECULAR_WEIGHT>
414.762
> <EXACT_MASS>
414.422551739
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
84
> <JCHEM_AVERAGE_POLARIZABILITY>
55.517238791686374
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane
> <ALOGPS_LOGP>
7.94
> <JCHEM_LOGP>
9.792300375333333
> <ALOGPS_LOGS>
-7.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
131.59579999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.00e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane
> <JCHEM_VEBER_RULE>
1
$$$$