Mrv0541 05061309182D
23 26 0 0 0 0 999 V2000
2.7366 0.4428 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
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
3.5455 0.6020 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
1.9121 2.4782 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
0.7382 2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 1.4980 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
0.1409 1.3963 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
4.7862 2.5891 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
4.0798 2.1629 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
-1.1751 0.8399 0.0000 O 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
5.5084 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
7 3 1 0 0 0 0
8 3 1 0 0 0 0
9 6 1 0 0 0 0
13 4 1 0 0 0 0
13 10 1 0 0 0 0
14 11 2 0 0 0 0
14 12 1 0 0 0 0
14 13 1 0 0 0 0
15 6 1 0 0 0 0
16 5 1 0 0 0 0
18 1 1 0 0 0 0
18 7 1 0 0 0 0
18 15 1 0 0 0 0
18 16 1 0 0 0 0
19 2 1 0 0 0 0
19 8 1 0 0 0 0
19 15 1 0 0 0 0
19 17 1 0 0 0 0
20 9 1 0 0 0 0
20 10 1 0 0 0 0
20 11 1 0 0 0 0
20 16 1 0 0 0 0
21 12 2 0 0 0 0
22 17 2 0 0 0 0
23 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015662
> <DATABASE_NAME>
foodb
> <SMILES>
CC12CCCC(C)(C1CCC13CC(CCC21)C(C=O)=C3)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)
> <INCHI_KEY>
DIURMAFIAYOVGU-UHFFFAOYSA-N
> <FORMULA>
C20H28O3
> <MOLECULAR_WEIGHT>
316.4345
> <EXACT_MASS>
316.203844762
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
35.546605896652025
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
14-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-5-carboxylic acid
> <ALOGPS_LOGP>
3.34
> <JCHEM_LOGP>
3.7829734406666677
> <ALOGPS_LOGS>
-4.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.617520553364215
> <JCHEM_PKA_STRONGEST_BASIC>
-4.654486394629665
> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005
> <JCHEM_REFRACTIVITY>
89.22789999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.68e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
14-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-5-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015662
> <GENERIC_NAME>
ent-17-Oxo-15-kauren-19-oic acid
$$$$