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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP019302

(2S,3S,4S,5R,6R)-6-[[(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-9-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Formula: C48H74O20  |  Mol. Weight: 971.10 g/mol

IUPAC: (2S,3S,4S,5R,6R)-6-[[(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-9-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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Overview

Molecular Formula C48H74O20
Molecular Weight 971.10 g/mol
Canonical SMILES CC1(CCC23CCC4(C5(CCC6C(C(CCC6(C5C7C(C4(C2C1)OC3=O)O7)C)OC8C(C(C(C(O8)C(=O)O)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)(C)C)C)C)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy