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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP009403

[(2S,3R,4R,5S,6S)-3-acetyloxy-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-7,9,13-trimethyl-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]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-methyloxan-4-yl] acetate

Formula: C53H80O24  |  Mol. Weight: 1101.20 g/mol

IUPAC: [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-7,9,13-trimethyl-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]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-methyloxan-4-yl] acetate

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Overview

Molecular Formula C53H80O24
Molecular Weight 1101.20 g/mol
Canonical SMILES CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)OC(=O)C)OC(=O)C)C)C)OC19C(C(C(=C)CO9)OC1C(C(C(C(O1)C)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy