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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP020166

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,6,6a,7,8,8a,10,11,12-decahydro-1H-picen-5-one

Formula: C42H66O13  |  Mol. Weight: 779.00 g/mol

IUPAC: (4aS,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,6,6a,7,8,8a,10,11,12-decahydro-1H-picen-5-one

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Overview

Molecular Formula C42H66O13
Molecular Weight 779.00 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(=O)CC54C)CO)(C)C)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy