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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP005223

(1S,2S,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1S,2S,20S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]-46-[(3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

Formula: C87H58O55  |  Mol. Weight: 1983.40 g/mol

IUPAC: (1S,2S,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1S,2S,20S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]-46-[(3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

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Overview

Molecular Formula C87H58O55
Molecular Weight 1983.40 g/mol
Canonical SMILES C1C(C(C(C(O1)(C2C3C4C5C(COC(=O)C6=C(C7=C(C(=C(C=C7C(=O)O5)O)O)O)C(=C(C(=C6C8C9C1C5C(COC(=O)C6=CC(=C(C(=C6C6=C(C(=C(C=C6C(=O)O5)O)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5C5=C(C(=C(C(=C5O)O)O)C5=C(C8=C(C(=C5O)O)O)C(=O)O9)C(=O)O1)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)C1=C(C2=C(C(=C1O)O)O)C(=O)O3)C(=O)O4)O)O)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy