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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP033585

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

Formula: C36H52O21  |  Mol. Weight: 820.80 g/mol

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

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Overview

Molecular Formula C36H52O21
Molecular Weight 820.80 g/mol
Canonical SMILES CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=COC(C(C4CC5OCC(O5)CO)C=C)OC6C(C(C(C(O6)CO)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy