Mrv0541 02241214242D
26 29 0 0 0 0 999 V2000
-2.8853 0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8853 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 -1.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7438 -1.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0310 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0310 0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7438 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6806 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6806 1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0310 1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7438 1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7581 -1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5839 -1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4097 -1.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7948 0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9797 1.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9797 0.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9797 -0.4335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6954 -0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6954 -1.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4097 -0.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
17 18 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021465
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OCC1(O)CC23CC1CCC2C1(C)CCCC(C)(C=O)C1CC3
> <INCHI_IDENTIFIER>
InChI=1S/C22H34O4/c1-15(24)26-14-22(25)12-21-10-7-17-19(2,13-23)8-4-9-20(17,3)18(21)6-5-16(22)11-21/h13,16-18,25H,4-12,14H2,1-3H3
> <INCHI_KEY>
FCHGRGOUMXZTFS-UHFFFAOYSA-N
> <FORMULA>
C22H34O4
> <MOLECULAR_WEIGHT>
362.503
> <EXACT_MASS>
362.245709576
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
41.035696256338056
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
{5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl}methyl acetate
> <ALOGPS_LOGP>
3.11
> <JCHEM_LOGP>
3.0758685416666687
> <ALOGPS_LOGS>
-4.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.752230213691345
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3445745045314057
> <JCHEM_POLAR_SURFACE_AREA>
63.6
> <JCHEM_REFRACTIVITY>
99.03799999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.89e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl}methyl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021465
> <GENERIC_NAME>
ent-16a-Hydroxy-17-acetoxy-19-kauranal
$$$$