Products 904665-71-0

CAS 904665-71-0 is the registry number for Daturataturin A aglycone. Offered by: Biosynth, MedChemExpress. Available pack sizes: 5mg, 1mg, 10mg, Get quote.

Daturataturin A aglycone
Biosynth, MedChemExpress
  • size: 5mg, 1mg, 10mg, Get quote
  • Variants: 4
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Structural formula: {0} (CAS {1})

(2R)-2-[(1S)-1-[(7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one (CAS 904665-71-0) is a chemical compound with the molecular formula C28H38O5 and a molecular weight of 454.6 g/mol. IUPAC name: (2R)-2-[(1S)-1-[(7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one. InChIKey: UKCDPEQADUKCDH-NQNHUYFBSA-N.

Identity
Molecular formulaC28H38O5
Molecular weight454.6 g/mol
IUPAC name(2R)-2-[(1S)-1-[(7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
InChIKeyUKCDPEQADUKCDH-NQNHUYFBSA-N
SMILESCC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4(C(=O)C=CC5)C)O)C)CO

Computed by PubChem (NCBI)

Synonyms: Daturataturin A aglycone, Daturataturin A aglycon, Desglucodaturataturin A, orb1682834
Isomers (same molecular formula)
(1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one C28H38O5
[(8R,9S,13S,14S,17S)-13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate C28H38O5
(8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one C28H38O5
[4-[(2R)-octan-2-yl]oxycarbonylphenyl] 4-hexoxybenzoate C28H38O5
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-hexoxybenzoate C28H38O5
5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde C28H38O5
[(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate C28H38O5
(2R)-2-[(1R)-1-hydroxy-1-[(5S,8S,9S,10R,13S,14S,17S)-5-hydroxy-10,13-dimethyl-1-oxo-8,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one C28H38O5