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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP016284

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

Formula: C62H100O29  |  Mol. Weight: 1309.40 g/mol

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

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Overview

Molecular Formula C62H100O29
Molecular Weight 1309.40 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(CC9)(C)C)COC1C(C(C(C(O1)CO)O)O)O)OC(=O)C)C)C)C)C(=O)O)O)CO)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy