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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP037768

(2R,9S,10S,11S,12S)-12-(3,5-dihydroxyphenyl)-2-[(R)-[(1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-6-yl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-5,7,14,16-tetrol

Formula: C98H74O21  |  Mol. Weight: 1587.60 g/mol

IUPAC: (2R,9S,10S,11S,12S)-12-(3,5-dihydroxyphenyl)-2-[(R)-[(1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-6-yl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-5,7,14,16-tetrol

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Overview

Molecular Formula C98H74O21
Molecular Weight 1587.60 g/mol
Canonical SMILES C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4O)O)C(C5=C(C=C(C(=C35)C2C6=CC(=CC(=C6)O)O)O)O)C(C7=CC=C(C=C7)O)C8=C(C9=C1C(C(C9C2=C3C(C(OC3=CC(=C2)O)C2=CC=C(C=C2)O)C2=CC(=CC(=C2)O)O)C2=CC=C(C=C2)O)C(C2=C(C=C(C=C2O)O)C2C1=C8OC2C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy