Mrv0541 05061312162D
27 28 0 0 0 0 999 V2000
0.2090 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9240 0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9240 1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 2.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5630 -0.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7391 -0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2898 0.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5046 0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5046 1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2898 1.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7752 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6002 0.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5061 -1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2086 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 -1.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6376 1.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3646 -1.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3527 1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0663 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3527 0.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7813 1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7813 0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0663 2.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8139 -2.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6378 -2.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4393 -2.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 17 1 0 0 0 0
4 5 2 0 0 0 0
4 10 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 12 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
12 13 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
17 19 1 0 0 0 0
18 25 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
22 23 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
M END
> <DATABASE_ID>
FDB020803
> <DATABASE_NAME>
foodb
> <SMILES>
C\C=C(\C)C(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)OC(C)=O)C1=C
> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-8-12(4)22(25)27-19-10-16(11(2)3)21-17(13(19)5)9-18(24)20(21)14(6)26-15(7)23/h8,11,14,16-17,19-21H,5,9-10H2,1-4,6-7H3/b12-8-
> <INCHI_KEY>
ZYTJBCOGBFUTOP-WQLSENKSSA-N
> <FORMULA>
C22H32O5
> <MOLECULAR_WEIGHT>
376.4865
> <EXACT_MASS>
376.224974134
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
41.815436539535185
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-[1-(acetyloxy)ethyl]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2Z)-2-methylbut-2-enoate
> <ALOGPS_LOGP>
3.30
> <JCHEM_LOGP>
4.103097087000001
> <ALOGPS_LOGS>
-4.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.165274315219747
> <JCHEM_PKA_STRONGEST_BASIC>
-6.567573936376087
> <JCHEM_POLAR_SURFACE_AREA>
69.67
> <JCHEM_REFRACTIVITY>
103.43249999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.89e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[1-(acetyloxy)ethyl]-7-isopropyl-4-methylidene-2-oxo-hexahydro-1H-inden-5-yl (2Z)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020803
> <GENERIC_NAME>
9alpha-(Angeloyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate
$$$$