BIMP Logo
SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP005095

2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl (1S,4aS,6S,7R,7aS)-6-(2,3-dihydroxybenzoyl)oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Formula: C40H52O22  |  Mol. Weight: 884.80 g/mol

IUPAC: 2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl (1S,4aS,6S,7R,7aS)-6-(2,3-dihydroxybenzoyl)oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

3D View Find Similar

Overview

Molecular Formula C40H52O22
Molecular Weight 884.80 g/mol
Canonical SMILES CC1C(CC2C1C(OC=C2C(=O)OCCC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C6=C(C(=CC=C6)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy