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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP039080

(2R,3S,4R,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(3R,5R,7R,8R,9R,10R,13S,14R,17R)-7-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Formula: C42H72O12  |  Mol. Weight: 769.00 g/mol

IUPAC: (2R,3S,4R,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(3R,5R,7R,8R,9R,10R,13S,14R,17R)-7-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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Overview

Molecular Formula C42H72O12
Molecular Weight 769.00 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C(CCC6(C5(C(CC4C3(C)C)O)C)C)C(C)(CCC=C(C)C)O)C)CO)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy