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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP018906

(2S,3S,4R,5R)-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-2,3,4,5-tetrahydropyran-1-ium-2-carboxylic acid

Formula: C42H61O16+  |  Mol. Weight: 821.90 g/mol

IUPAC: (2S,3S,4R,5R)-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-2,3,4,5-tetrahydropyran-1-ium-2-carboxylic acid

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Overview

Molecular Formula C42H61O16+
Molecular Weight 821.90 g/mol
Canonical SMILES CC1(C2CCC3(C(C2(CCC1OC4=[O+]C(C(C(C4O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C(=O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy