Mrv1652306222023522D
21 24 0 0 0 0 999 V2000
-0.6778 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7827 2.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 0.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3550 0.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1623 0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9942 0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7314 2.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6222 1.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5455 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 2.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7382 2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 1.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7862 2.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1409 1.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5599 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1835 1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0798 2.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0032 1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 1.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7703 3.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
8 4 1 0 0 0 0
9 4 1 0 0 0 0
10 7 1 0 0 0 0
14 1 2 0 0 0 0
14 11 1 0 0 0 0
15 5 1 0 0 0 0
15 12 1 0 0 0 0
15 14 1 0 0 0 0
16 7 1 0 0 0 0
17 6 1 0 0 0 0
18 2 1 0 0 0 0
18 8 1 0 0 0 0
18 13 1 0 0 0 0
18 16 1 0 0 0 0
19 3 1 0 0 0 0
19 9 1 0 0 0 0
19 16 1 0 0 0 0
19 17 1 0 0 0 0
20 10 1 0 0 0 0
20 11 1 0 0 0 0
20 12 1 0 0 0 0
20 17 1 0 0 0 0
21 13 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0304347
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1(CCCC2(C)C3CCC4CC3(CC4=C)CCC12)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3
> <INCHI_KEY>
JCAVDWHQNFTFBW-UHFFFAOYSA-N
> <FORMULA>
C20H30O
> <MOLECULAR_WEIGHT>
286.4516
> <EXACT_MASS>
286.229665582
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
34.499508898038826
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carbaldehyde
> <ALOGPS_LOGP>
4.06
> <JCHEM_LOGP>
4.649214512000001
> <ALOGPS_LOGS>
-6.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.097132770780803
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
86.43819999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.54e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carbaldehyde
> <JCHEM_VEBER_RULE>
1
$$$$