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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP037438

(3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-2-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylic acid

Formula: C58H90O28  |  Mol. Weight: 1235.30 g/mol

IUPAC: (3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-2-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylic acid

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Overview

Molecular Formula C58H90O28
Molecular Weight 1235.30 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(=O)C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)(C)C)CO)O)O)O)OC9C(C(CO9)(CO)O)O)OC1C(C(C(CO1)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy