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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP038399

[(2R,3S,4R,5R,6S)-5-[(2R,3S,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aR,5S,6aS,6aR,6bS,8aS,10R,12aS,14bS)-10-[(2S,3S,4S,5R,6S)-3-acetamido-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Formula: C88H139NO43  |  Mol. Weight: 1899.00 g/mol

IUPAC: [(2R,3S,4R,5R,6S)-5-[(2R,3S,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aR,5S,6aS,6aR,6bS,8aS,10R,12aS,14bS)-10-[(2S,3S,4S,5R,6S)-3-acetamido-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Overview

Molecular Formula C88H139NO43
Molecular Weight 1899.00 g/mol
Canonical SMILES CC(=CCCC(C)(C=C)O)C(=O)OCC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)NC(=O)C)C)(C)C)OC1C(C(C(CO1)O)OC1C(C(CO1)(CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC(=O)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy