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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP007538

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-2-methyl-4-[(1S,4R,5R,6S,7R,9S,11S,12S,15R,17S,20R)-4,6,11,16,16-pentamethyl-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]but-2-enoxy]oxane-3,4,5-triol

Formula: C42H68O13  |  Mol. Weight: 781.00 g/mol

IUPAC: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-2-methyl-4-[(1S,4R,5R,6S,7R,9S,11S,12S,15R,17S,20R)-4,6,11,16,16-pentamethyl-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]but-2-enoxy]oxane-3,4,5-triol

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Overview

Molecular Formula C42H68O13
Molecular Weight 781.00 g/mol
Canonical SMILES CC1C(OC2C1C3(CCC45CC46CCC(C(C6CCC5C3(C2)C)(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)CC=C(C)COC8C(C(C(C(O8)CO)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy