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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP007558

(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-(acetyloxymethyl)-11-methoxycarbonyl-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Formula: C75H116O34  |  Mol. Weight: 1561.70 g/mol

IUPAC: (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-(acetyloxymethyl)-11-methoxycarbonyl-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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Overview

Molecular Formula C75H116O34
Molecular Weight 1561.70 g/mol
Canonical SMILES CCC(C)C(=O)OC1C(OC(C(C1OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)C)O)OC(=O)C(C)CC)OC(=O)C)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)COC(=O)C)OC9C(C(C(C(O9)C(=O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C(=O)OC)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy