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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP038583

[(10S,11S,12R,13R,15S)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(10S,11R,13S,14R,36R,37S,39R,56S,57S,63R)-4,5,6,11,19,20,21,24,25,29,30,31,37,46,47,50,51-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-57,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.513,26.13,7.110,14.017,22.028,33.039,56.043,48.049,53.023,59]tetrahexaconta-1(51),3,5,7(64),17,19,21,23,25,28,30,32,43,45,47,49,52,58-octadecaen-45-yl]oxy]-3,4,5-trihydroxybenzoate

Formula: C102H72O66  |  Mol. Weight: 2353.60 g/mol

IUPAC: [(10S,11S,12R,13R,15S)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(10S,11R,13S,14R,36R,37S,39R,56S,57S,63R)-4,5,6,11,19,20,21,24,25,29,30,31,37,46,47,50,51-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-57,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.513,26.13,7.110,14.017,22.028,33.039,56.043,48.049,53.023,59]tetrahexaconta-1(51),3,5,7(64),17,19,21,23,25,28,30,32,43,45,47,49,52,58-octadecaen-45-yl]oxy]-3,4,5-trihydroxybenzoate

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Overview

Molecular Formula C102H72O66
Molecular Weight 2353.60 g/mol
Canonical SMILES C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C7C(C(C(O6)O)OC(=O)C8=CC(=C(C(=C8OC9=C(C(=C2C(=C9)C(=O)OCC3C(C(C(C(O3)O)OC(=O)C3=CC(=C(C(=C3O)O)O)OC3=C(C(=C5C(=C3)C(=O)O7)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C3=CC(=C(C(=C32)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy