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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP038566

(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]oxy-5-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-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: C69H102O33  |  Mol. Weight: 1459.50 g/mol

IUPAC: (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]oxy-5-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-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 C69H102O33
Molecular Weight 1459.50 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)O)OC9C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)OC(=O)C=CC1=CC(=C(C=C1)OC)OC

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy