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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP009527

(1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Formula: C30H46O13S  |  Mol. Weight: 646.70 g/mol

IUPAC: (1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

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Overview

Molecular Formula C30H46O13S
Molecular Weight 646.70 g/mol
Canonical SMILES CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CCC45CC(CCC4C3(C2)C)C(=C)C5O)C(=O)O)CO)O)OS(=O)(=O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy