5-ketodihydromevinolin   Click here for help

GtoPdb Ligand ID: 3013

Synonyms: compound 69 [PMID: 3656359] [1]
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 100.9
Molecular weight 422.27
XLogP 4.01
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCC(C(=O)OC1CC(C)CC2C1C(CCC(=O)CC(CC(=O)O)O)C(C=C2)C)C
Isomeric SMILES CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C[C@H]2C1[C@@H](CCC(=O)C[C@H](CC(=O)O)O)[C@H](C=C2)C)C
InChI InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,14-17,19-21,23,26H,5,8-13H2,1-4H3,(H,27,28)/t14-,15-,16-,17-,19+,20-,21-,23?/m0/s1
InChI Key OOKAZRDERJMRCJ-KOUAFAAESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R)-7-[(1S,2S,4aR,6S,8S)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-hydroxy-5-oxoheptanoic acid
Synonyms Click here for help
compound 69 [PMID: 3656359] [1]
Database Links Click here for help
ChEMBL Ligand CHEMBL293944
GtoPdb PubChem SID 135649776
PubChem CID 44298287
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