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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP004275

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(1S,8R,9S,27R,29S,30R,39R)-2,2,14,15,16,19,20,35,36-nonahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]benzoate

Formula: C68H50O44  |  Mol. Weight: 1571.10 g/mol

IUPAC: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(1S,8R,9S,27R,29S,30R,39R)-2,2,14,15,16,19,20,35,36-nonahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]benzoate

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Overview

Molecular Formula C68H50O44
Molecular Weight 1571.10 g/mol
Canonical SMILES C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(O6)C(C(=O)C=C7C(=O)O3)(O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy