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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP037416

Gratioside

Formula: C42H68O14  |  Mol. Weight: 797.00 g/mol

IUPAC: (3S,8S,9R,10R,13R,14S,17S)-4,4,9,13,14-pentamethyl-17-[(2S,5S)-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

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Overview

Molecular Formula C42H68O14
Molecular Weight 797.00 g/mol
Canonical SMILES CC1(C(CCC2C1=CCC3C2(C(=O)CC4(C3(CCC4C5(CCC(O5)C(C)(C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy