compound 29 [PMID: 1527791]   Click here for help

GtoPdb Ligand ID: 3029

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 7
Topological polar surface area 93.06
Molecular weight 408.25
XLogP 3.49
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(C(=O)OC1CC(O)CC2C1C(CCC1CC(O)CC(=O)O1)C(C=C2)C)C
Isomeric SMILES CC[C@@H](C(=O)O[C@H]1C[C@H](O)C[C@H]2[C@H]1[C@@H](CCC1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C
InChI InChI=1S/C23H36O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,13-20,22,24-25H,4,7-12H2,1-3H3/t13-,14-,15-,16+,17+,18?,19-,20-,22-/m0/s1
InChI Key LJOOWESTVASNOG-UFJKPHDISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1S,3R,4aR,7S,8S,8aS)-3-hydroxy-8-{2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl (2S)-2-methylbutanoate
Database Links Click here for help
ChEMBL Ligand CHEMBL115307
GtoPdb PubChem SID 135649675
PubChem CID 15931922
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