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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP008455

[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-acetyloxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-17-[(1S)-1-benzoyloxyethyl]-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate

Formula: C63H90O26  |  Mol. Weight: 1263.40 g/mol

IUPAC: [(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-acetyloxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-17-[(1S)-1-benzoyloxyethyl]-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate

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Overview

Molecular Formula C63H90O26
Molecular Weight 1263.40 g/mol
Canonical SMILES CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4(C3CC(C5(C4(CCC5(C(C)OC(=O)C6=CC=CC=C6)O)O)C)OC(=O)C7=CC=CC=C7)O)C)OC)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)OC)OC(=O)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy