compound 6g [PMID: 7966163]   Click here for help

GtoPdb Ligand ID: 3118

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 5
Rotatable bonds 26
Topological polar surface area 215.58
Molecular weight 784.37
XLogP 6.05
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)OC(C(Cc1ccccc1)C)C(=C)CCC12OC(C(=O)O)C(C(O1)(C(C2O)OCCCCCCCCCCCOc1ccccc1)C(=O)O)(O)C(=O)O
Isomeric SMILES CC(=O)O[C@@H]([C@@H](Cc1ccccc1)C)C(=C)CCC12OC(C(=O)O)C(C(O1)([C@@H]([C@H]2O)OCCCCCCCCCCCOc1ccccc1)C(=O)O)(O)C(=O)O
InChI InChI=1S/C42H56O14/c1-28(33(54-30(3)43)29(2)27-31-19-13-11-14-20-31)23-24-40-34(44)35(42(56-40,39(49)50)41(51,38(47)48)36(55-40)37(45)46)53-26-18-10-8-6-4-5-7-9-17-25-52-32-21-15-12-16-22-32/h11-16,19-22,29,33-36,44,51H,1,4-10,17-18,23-27H2,2-3H3,(H,45,46)(H,47,48)(H,49,50)/t29-,33-,34-,35-,36?,40?,41?,42?/m1/s1
InChI Key QBTROWHSMGZXCV-RQURQNPSSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-4,7-dihydroxy-6-[(11-phenoxyundecyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL131147
GtoPdb PubChem SID 135649853
PubChem CID 44352896
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