Mrv0541 02241209502D
21 25 0 0 0 0 999 V2000
-1.2388 -0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8726 -0.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8149 0.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6047 1.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 -0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4896 -0.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4896 0.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0086 0.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 -0.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3171 -0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 -1.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0086 -1.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1815 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9509 -0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 -0.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7575 -1.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5068 -1.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6997 1.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5068 1.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 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
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
20 21 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0036841
> <DATABASE_NAME>
hmdb
> <SMILES>
CC12CC34CC1C2CC3C1(C)CCCC(C)(C=O)C1CC4
> <INCHI_IDENTIFIER>
InChI=1S/C20H30O/c1-17(12-21)6-4-7-18(2)15(17)5-8-20-10-14-13(9-16(18)20)19(14,3)11-20/h12-16H,4-11H2,1-3H3
> <INCHI_KEY>
KHSBNJXREDZLMJ-UHFFFAOYSA-N
> <FORMULA>
C20H30O
> <MOLECULAR_WEIGHT>
286.4516
> <EXACT_MASS>
286.229665582
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
34.561218298796504
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane-5-carbaldehyde
> <ALOGPS_LOGP>
3.70
> <JCHEM_LOGP>
4.231063306666668
> <ALOGPS_LOGS>
-6.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.097132770671979
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
84.68019999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.37e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane-5-carbaldehyde
> <JCHEM_VEBER_RULE>
1
$$$$