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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP009450

(2'S,3S,4R,4aR,7R,8R,8aR)-8-[(1R)-2-carboxy-1-hydroxyethyl]-3-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid

Formula: C32H46O15  |  Mol. Weight: 670.70 g/mol

IUPAC: (2'S,3S,4R,4aR,7R,8R,8aR)-8-[(1R)-2-carboxy-1-hydroxyethyl]-3-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid

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Overview

Molecular Formula C32H46O15
Molecular Weight 670.70 g/mol
Canonical SMILES CC1(CCC2C(C(CC(=O)C2(C13C(O3)C(=O)O)C)C(C)(C)O)(C)C(CC(=O)O)O)C(C4=COC=C4)OC5C(C(C(C(O5)CO)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy