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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP002497

(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-3a-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid

Formula: C50H78O21  |  Mol. Weight: 1015.10 g/mol

IUPAC: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-3a-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid

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Overview

Molecular Formula C50H78O21
Molecular Weight 1015.10 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(=O)C34CCC(C3C5CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C(=O)O)OC(=O)C)C)C(=C)CO)COC8C(C(C(C(O8)CO)O)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy