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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP001791

(4aS,5S,7S,8S,8aS)-5-[(3S,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(carboxymethoxy)-2,8-dihydroxy-3,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-2,7-dicarboxylic acid

Formula: C47H70O19  |  Mol. Weight: 939.00 g/mol

IUPAC: (4aS,5S,7S,8S,8aS)-5-[(3S,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(carboxymethoxy)-2,8-dihydroxy-3,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-2,7-dicarboxylic acid

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Overview

Molecular Formula C47H70O19
Molecular Weight 939.00 g/mol
Canonical SMILES CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)C6C7C(C(C(O6)C(=O)O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy