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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP015716

[(2S,2'S,4S,4'R,5'R,5'aS,6'S,8'S,9'aR,10'S,10'aS)-8'-acetyloxy-2',4',5',6'-tetrahydroxy-2-(4-hydroxyphenyl)-10'a-(2-hydroxypropan-2-yl)-3',5'a-dimethylspiro[1,3-dioxolane-4,9'-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulene]-10'-yl] benzoate

Formula: C36H44O12  |  Mol. Weight: 668.70 g/mol

IUPAC: [(2S,2'S,4S,4'R,5'R,5'aS,6'S,8'S,9'aR,10'S,10'aS)-8'-acetyloxy-2',4',5',6'-tetrahydroxy-2-(4-hydroxyphenyl)-10'a-(2-hydroxypropan-2-yl)-3',5'a-dimethylspiro[1,3-dioxolane-4,9'-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulene]-10'-yl] benzoate

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Overview

Molecular Formula C36H44O12
Molecular Weight 668.70 g/mol
Canonical SMILES CC1=C2C(C(C3(C(CC(C4(C3C(C2(CC1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)COC(O4)C6=CC=C(C=C6)O)OC(=O)C)O)C)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy