Mrv0541 05061309222D
21 22 0 0 0 0 999 V2000
0.3565 -2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 -1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1027 -1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1690 -2.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2296 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 -1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6993 -1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3313 -2.0635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 1 2 0 0 0 0
9 8 1 0 0 0 0
10 8 1 0 0 0 0
12 11 1 0 0 0 0
14 13 1 0 0 0 0
15 2 1 0 0 0 0
15 9 2 0 0 0 0
16 3 1 0 0 0 0
16 11 1 0 0 0 0
17 10 1 0 0 0 0
18 4 1 0 0 0 0
18 7 1 0 0 0 0
18 13 1 0 0 0 0
19 5 1 0 0 0 0
19 12 1 0 0 0 0
19 15 1 0 0 0 0
19 17 1 0 0 0 0
20 6 1 0 0 0 0
20 14 1 0 0 0 0
20 16 1 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015785
> <DATABASE_NAME>
foodb
> <SMILES>
CC1CCC2(C)C(CCC=C2C)C1(C)CCC(C)(O)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C20H34O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,9,16-17,21H,1,8,10-14H2,2-6H3
> <INCHI_KEY>
YBDUXZKWDIUNSG-UHFFFAOYSA-N
> <FORMULA>
C20H34O
> <MOLECULAR_WEIGHT>
290.4834
> <EXACT_MASS>
290.26096571
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
36.18157023955974
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-(1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
> <ALOGPS_LOGP>
5.79
> <JCHEM_LOGP>
5.246485932666667
> <ALOGPS_LOGS>
-5.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20053330999181
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3988867302095827
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
92.15079999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.60e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB015785
> <GENERIC_NAME>
18-Deoxysagittarol
$$$$