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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP031058

(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-8a-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid

Formula: C58H90O28  |  Mol. Weight: 1235.30 g/mol

IUPAC: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-8a-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid

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Overview

Molecular Formula C58H90O28
Molecular Weight 1235.30 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)C)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy