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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP008387

(3S,8R,9S,10R,13S,14S,17Z)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(6R)-6-methyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-ylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one

Formula: C50H78O22  |  Mol. Weight: 1031.10 g/mol

IUPAC: (3S,8R,9S,10R,13S,14S,17Z)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(6R)-6-methyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-ylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one

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Overview

Molecular Formula C50H78O22
Molecular Weight 1031.10 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC(=O)C6=C(C)C(=O)CCC(C)COC7C(C(C(C(O7)CO)O)O)O)C)C)CO)OC8C(C(C(CO8)O)O)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy