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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP008789

[(1S,3S,3aR,4R,5R,6R,7aS)-6-[(5R,5aR,9aS)-5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl]-1-acetyloxy-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] 2-hydroxy-3-methylpentanoate

Formula: C35H44O13  |  Mol. Weight: 672.70 g/mol

IUPAC: [(1S,3S,3aR,4R,5R,6R,7aS)-6-[(5R,5aR,9aS)-5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl]-1-acetyloxy-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] 2-hydroxy-3-methylpentanoate

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Overview

Molecular Formula C35H44O13
Molecular Weight 672.70 g/mol
Canonical SMILES CCC(C)C(C(=O)OC1C(C(C(=C)C2(C1(C(CC2OC(=O)C)C3=COC=C3)C)O)C4(C=CC(=O)OC5(C4CC(=O)OC5)C)C)OC=O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy