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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP002376

[(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-5-acetyloxy-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7-yl]methyl acetate

Formula: C58H88O29  |  Mol. Weight: 1249.30 g/mol

IUPAC: [(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-5-acetyloxy-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7-yl]methyl acetate

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Overview

Molecular Formula C58H88O29
Molecular Weight 1249.30 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(C3(C(C4C(O3)CC5C4(CCC6C5CC=C7C6(C(CC(C7)O)OC8C(C(C(CO8)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)C)OC(=O)C)OC1C(C(CO1)(CO)O)O)O)C)C)COC(=O)C)OCC2=C)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy