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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP008635

methyl (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aS,6bR,8aR,12aR,14aR,14bS)-8a-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

Formula: C67H104O32  |  Mol. Weight: 1421.50 g/mol

IUPAC: methyl (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aS,6bR,8aR,12aR,14aR,14bS)-8a-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

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Overview

Molecular Formula C67H104O32
Molecular Weight 1421.50 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C=O)OC8C(C(C(C(O8)C(=O)OC)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)(C)C)C)OC(=O)C)OC1C(C(C(CO1)O)O)O)O)O)OC1C(C(C(CO1)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy