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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP013133

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

Formula: C47H74O15  |  Mol. Weight: 879.10 g/mol

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

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Overview

Molecular Formula C47H74O15
Molecular Weight 879.10 g/mol
Canonical SMILES CC=C(C)C(=O)OC1CC(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C)O)COC7C(C(C(C(O7)C)O)O)O)(C)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy