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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP038573

(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2S,5R)-5-hydroperoxy-6-methyl-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-6-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

Formula: C42H72O15  |  Mol. Weight: 817.00 g/mol

IUPAC: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2S,5R)-5-hydroperoxy-6-methyl-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-6-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

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Overview

Molecular Formula C42H72O15
Molecular Weight 817.00 g/mol
Canonical SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CCC(C(=C)C)OO)C3CCC4(C3C(CC5C4(CCC6C5(CC(C(C6(C)C)O)O)C)C)O)C)O)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy