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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP032165

[(3S,3aR,4S,9aS,9bR)-3,6-dimethyl-2,7-dioxo-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-[(3aS,5R)-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-azulen-5-yl]prop-2-enoate

Formula: C36H44O13  |  Mol. Weight: 684.70 g/mol

IUPAC: [(3S,3aR,4S,9aS,9bR)-3,6-dimethyl-2,7-dioxo-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-[(3aS,5R)-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-azulen-5-yl]prop-2-enoate

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Overview

Molecular Formula C36H44O13
Molecular Weight 684.70 g/mol
Canonical SMILES CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)COC4C(C(C(C(O4)CO)O)O)O)C)OC(=O)C(=C)C5CCC(=C6C(C5)C(=CC6=O)C)CO

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy