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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP023976

TR-saponin C

Formula: C54H82O21  |  Mol. Weight: 1067.20 g/mol

IUPAC: 6-[[8-acetyloxy-7-hydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-[(Z)-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-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Overview

Molecular Formula C54H82O21
Molecular Weight 1067.20 g/mol
Canonical SMILES CCC(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C)O)OC(=O)C)CO)(C)C)OC(=O)C(=CC)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy