Sch 202596   Click here for help

GtoPdb Ligand ID: 6128

Compound class: Synthetic organic
Comment: Absolute stereochemistry unknown. Represented here as drawn in [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 175.12
Molecular weight 584.05
XLogP 1.49
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)C1=CC(O)C(C(C1Oc1c(Cl)c(C)c(c2c1C(=O)C1(O2)C(=CC(=O)C=C1C(=O)OC)OC)Cl)O)O
Isomeric SMILES COC(=O)C1=C[C@@H](O)[C@H]([C@@H]([C@@H]1Oc1c(Cl)c(C)c(c2c1C(=O)[C@@]1(O2)C(=CC(=O)C=C1C(=O)OC)OC)Cl)O)O
InChI InChI=1S/C25H22Cl2O12/c1-8-15(26)20(38-19-10(23(33)36-3)7-12(29)17(30)18(19)31)14-21(16(8)27)39-25(22(14)32)11(24(34)37-4)5-9(28)6-13(25)35-2/h5-7,12,17-19,29-31H,1-4H3/t12-,17-,18+,19-,25+/m1/s1
InChI Key LNGFWDFUPRZMJI-VEHFIHCQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl (2S)-5,7-dichloro-5'-methoxy-6-methyl-3,3'-dioxo-4-[[(1R,4R,5R,6S)-4,5,6-trihydroxy-2-methoxycarbonyl-1-cyclohex-2-enyl]oxy]spiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
Database Links Click here for help
CAS Registry No. 196615-89-1 (source: SciFinder)
GtoPdb PubChem SID 178102749
PubChem CID 11758032
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Wikipedia SCH-202,596