compound 1 [PMID: 1895299]   

GtoPdb Ligand ID: 2975

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 106.89
Molecular weight 421.26
XLogP 3.27
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCC(C(=O)OC1CC(C)C=C2C1C(CCC(CC(CC(=O)[O-])O)O)C(C=C2)C)C
Isomeric SMILES CC[C@@H](C(=O)O[C@@H]1C[C@@H](C)C=C2C1[C@@H](CC[C@H](C[C@@H](CC(=O)[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/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/p-1/t14-,15-,16-,18+,19-,20-,21+,23?/m0/s1
InChI Key QLJODMDSTUBWDW-VPUMEXOFSA-M
Classification
Compound class Synthetic organic
IUPAC Name
(3S,5R)-7-[(1S,2S,6R,8R)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
Database Links
ChEMBL Ligand CHEMBL1207599
GtoPdb PubChem SID 135649783
PubChem CID 56947047
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