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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP038033

Colocynthoside A

Formula: C38H54O14  |  Mol. Weight: 734.80 g/mol

IUPAC: [(E,6R)-6-[(7S,8S,9S,10R,13R,14S,16R,17R)-7,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

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Overview

Molecular Formula C38H54O14
Molecular Weight 734.80 g/mol
Canonical SMILES CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2C(C=C4C3C=C(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)C)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy