2-(1-Hydroxy-1-(5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta(A)phenanthren-17-yl)ethyl)-4 ,5-dimethyl-2,3-dihydropyran-6-one

cas: 63139-16-2 — see every product listed under this CAS number, including other names

2-(1-Hydroxy-1-(5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta(A)phenanthren-17-yl)ethyl)-4 ,5-dimethyl-2,3-dihydropyran-6-one (CAS 63139-16-2) is a chemical reagent available from Chemat. Available pack sizes: 25mg, 10mg, 50mg. Offered by: Biosynth.

brandBiosynth
catalog numberNCA13916-25mg
cas63139-16-2
size25mg
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properties

categoryNatural Products
purityNo data
delivery time3-4 Weeks
Structural formula: {0} (CAS {1})

(2R)-2-[(1S)-1-hydroxy-1-[(5R,6R,8R,9S,10R,13S,14R,17S)-5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one (CAS 63139-16-2) is a chemical compound with the molecular formula C28H40O8 and a molecular weight of 504.6 g/mol. IUPAC name: (2R)-2-[(1S)-1-hydroxy-1-[(5R,6R,8R,9S,10R,13S,14R,17S)-5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one. InChIKey: PQZVBIJEPVKNOZ-PCLZMVHQSA-N.

Identity
Molecular formulaC28H40O8
Molecular weight504.6 g/mol
IUPAC name(2R)-2-[(1S)-1-hydroxy-1-[(5R,6R,8R,9S,10R,13S,14R,17S)-5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
InChIKeyPQZVBIJEPVKNOZ-PCLZMVHQSA-N
SMILESCC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)C)O)O)O)C

Computed by PubChem (NCBI)

Synonyms: Npc133119, Withanolide S, Withanolides
Isomers (same molecular formula)
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-butanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] butanoate C28H40O8
[(1R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate C28H40O8
8-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one C28H40O8
[13-butanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] butanoate C28H40O8

Also listed as

Withanolide S GLPBio CAS 63139-16-2
Withanolide S, 98.0% MedChemExpress CAS 63139-16-2