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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP012985

(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,9S,12aS,14aR,14bR)-9-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Formula: C47H74O16  |  Mol. Weight: 895.10 g/mol

IUPAC: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,9S,12aS,14aR,14bR)-9-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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Overview

Molecular Formula C47H74O16
Molecular Weight 895.10 g/mol
Canonical SMILES CC=C(C)C(=O)OC1CC2(C(=CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)C(=O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C7C1(C(CC(C7)(C)C)O)CO)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy