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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP012852

(2R,3S,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxycarbonyl-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Formula: C73H112O24  |  Mol. Weight: 1373.70 g/mol

IUPAC: (2R,3S,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxycarbonyl-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid

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Overview

Molecular Formula C73H112O24
Molecular Weight 1373.70 g/mol
Canonical SMILES CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(CO)C(=O)O)OC(=O)C6(C7CCC8(C(C7(CC(C6O)O)C)CC=C9C8(CCC3(C9C(C(CC3)C)(C)O)C(=O)OC3C(C(C(C(O3)CO)O)OC)O)C)C)C)O)C)C)C2C1(C)O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy