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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP038580

[(10S,11R,12R,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-8,17-dioxo-12-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,13,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[[(10R,11S,27R,28S,30R)-23-[6-[[(10S,11R,12R,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-8,17-dioxo-12-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,13,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-3,4,5,16,17,18,21,22,36,37-decahydroxy-8,13,25,33-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-9,12,26,29,32-pentaoxaheptacyclo[32.3.1.120,24.02,7.010,30.011,27.014,19]nonatriaconta-1(38),2,4,6,14,16,18,20(39),21,23,34,36-dodecaen-35-yl]oxy]-3,4,5-trihydroxybenzoate

Formula: C109H76O70  |  Mol. Weight: 2505.70 g/mol

IUPAC: [(10S,11R,12R,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-8,17-dioxo-12-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,13,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[[(10R,11S,27R,28S,30R)-23-[6-[[(10S,11R,12R,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-8,17-dioxo-12-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,13,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-3,4,5,16,17,18,21,22,36,37-decahydroxy-8,13,25,33-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-9,12,26,29,32-pentaoxaheptacyclo[32.3.1.120,24.02,7.010,30.011,27.014,19]nonatriaconta-1(38),2,4,6,14,16,18,20(39),21,23,34,36-dodecaen-35-yl]oxy]-3,4,5-trihydroxybenzoate

Overview

Molecular Formula C109H76O70
Molecular Weight 2505.70 g/mol
Canonical SMILES C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=C(C(=C(C(=C5)C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)OC7=C(C(=C(C=C7C(=O)OC8C(OC(C9C8OC(=O)C2=CC(=C(C(=C2C2=CC(=C(C(=C2O)O)O)C(=O)O9)O)O)O)O)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=CC(=C(C(=C2O)O)OC2=C(C(=C(C=C2C(=O)OC2C(OC(C3C2OC(=O)C2=CC(=C(C(=C2C2=CC(=C(C(=C2O)O)O)C(=O)O3)O)O)O)O)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)C(=O)O1)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy