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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP001563

(2S,3R,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid

Formula: C42H66O14  |  Mol. Weight: 795.00 g/mol

IUPAC: (2S,3R,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid

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Overview

Molecular Formula C42H66O14
Molecular Weight 795.00 g/mol
Canonical SMILES CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)C=CC6=C7CC(C(CC7(CCC63C)C)O)(C)C(=O)O)C)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy