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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP033612

[(2R,3S,4R,5R,6S)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1R,7R,8R,26S,28R,29S,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,30-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,31,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32(37),33,35-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate

Formula: C82H58O53  |  Mol. Weight: 1891.30 g/mol

IUPAC: [(2R,3S,4R,5R,6S)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1R,7R,8R,26S,28R,29S,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,30-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,31,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32(37),33,35-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate

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Overview

Molecular Formula C82H58O53
Molecular Weight 1891.30 g/mol
Canonical SMILES C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)C(=O)OC5=C6C7C(=CC(=O)C(C7(O)O)(OC6=C(C(=C5)O)O)O)C(=O)O3)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)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)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