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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP012193

(3I(2),4I+/-)-28-[(O-6-Deoxy-I+/--L-mannopyranosyl-(1a3)-O-[O-I(2)-D-xylopyranosyl-(1a4)-6-deoxy-I+/--L-mannopyranosyl-(1a2)]-6-deoxy-I(2)-D-galactopyranosyl)oxy]-23,28-dioxoolean-12-en-3-yl 2-O-I(2)-D-galactopyranosyl-I(2)-D-glucopyranosiduronic acid

Formula: C65H102O31  |  Mol. Weight: 1379.50 g/mol

IUPAC: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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-[(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 C65H102O31
Molecular Weight 1379.50 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)O)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)C)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy