Cas no 15271-87-1 (Pregna-4,6-dien-3-one,20-hydroxy-, (20S)- (9CI))

Pregna-4,6-dien-3-one,20-hydroxy-, (20S)- (9CI) structure
15271-87-1 structure
Product Name:Pregna-4,6-dien-3-one,20-hydroxy-, (20S)- (9CI)
CAS No:15271-87-1
MF:C21H30O2
MW:314.461706638336
CID:219886
PubChem ID:22295897
Update Time:2025-04-19

Pregna-4,6-dien-3-one,20-hydroxy-, (20S)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Pregna-4,6-dien-3-one,20-hydroxy-, (20S)- (9CI)
    • (20S)-20-Hydroxypregna-4,6-dien-3-one
    • 20a-Hydroxy-4,6-pregnadien-3-one
    • Cybisterone
    • Pregna-4,6-dien-3-one,20a-hydroxy- (8CI)
    • IQPNZLYVKOVQGH-RXRZZTMXSA-N
    • 15271-87-1
    • 20.alpha.-Hydroxypregna-4,6-dien-3-one
    • Pregna-4,6-dien-3-one, 20-hydroxy-, (20S)-
    • (8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
    • Pregna-4,6-dien-3-one, 20.alpha.-hydroxy-
    • Inchi： 1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12-13,16-19,22H,6-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1
    • InChI Key： IQPNZLYVKOVQGH-RXRZZTMXSA-N
    • SMILES： O[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(CC[C@]4(C)[C@H]3CC[C@@]21C)=O

Computed Properties

  • Exact Mass: 272.08309
  • Monoisotopic Mass: 314.224580195g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 23
  • Rotatable Bond Count: 1
  • Complexity: 589
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.1
  • Topological Polar Surface Area: 37.3?2

Experimental Properties

  • PSA: 52.54

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