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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP039116

(2S,3R,4S,4aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5S,6R)-5-[(2R,3S,4S,5S)-5-[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Formula: C81H122O39  |  Mol. Weight: 1719.80 g/mol

IUPAC: (2S,3R,4S,4aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5S,6R)-5-[(2R,3S,4S,5S)-5-[(2S,3S,4S,5R,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Overview

Molecular Formula C81H122O39
Molecular Weight 1719.80 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(OC(C3O)OC4COC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(C(C(OC6OC(=O)C78CCC(CC7C9=CCC1C(C9(CC8)CO)(CCC2C1(CC(C(C2(C)C(=O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC1=CC=C(C=C1)OC)O)C)CO)O)C)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy