Cas no 13479-36-2 (Pregn-4-en-18-al,11,21-dihydroxy-3,20-dioxo-, (11b,17a)- (9CI))

Pregn-4-en-18-al,11,21-dihydroxy-3,20-dioxo-, (11b,17a)- (9CI) structure
13479-36-2 structure
Product Name:Pregn-4-en-18-al,11,21-dihydroxy-3,20-dioxo-, (11b,17a)- (9CI)
CAS No:13479-36-2
MF:C21H28O5
MW:360.444026947021
CID:171067
PubChem ID:54203300
Update Time:2025-04-19

Pregn-4-en-18-al,11,21-dihydroxy-3,20-dioxo-, (11b,17a)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Pregn-4-en-18-al,11,21-dihydroxy-3,20-dioxo-, (11b,17a)- (9CI)
    • (8S,9S,10R,11S,13R,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
    • 17α-Aldosterone
    • 17-ISOALDOSTERONE
    • DTXSID00709743
    • Pregn-4-en-18-al,11,21-dihydroxy-3,20-dioxo-,(11b,17a)-(9ci)
    • 13479-36-2
    • Inchi： 1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16-,17-,19+,20-,21+/m0/s1
    • InChI Key： PQSUYGKTWSAVDQ-CWZKNBAESA-N
    • SMILES： O[C@H]1C[C@]2(C=O)[C@H](C(CO)=O)CC[C@H]2[C@@H]2CCC3=CC(CC[C@]3(C)[C@H]21)=O

Computed Properties

  • Exact Mass: 380.21996
  • Monoisotopic Mass: 360.19367399g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 26
  • Rotatable Bond Count: 3
  • Complexity: 682
  • 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: 1.1
  • Topological Polar Surface Area: 91.7?2

Experimental Properties

  • PSA: 107.22

Pregn-4-en-18-al,11,21-dihydroxy-3,20-dioxo-, (11b,17a)- (9CI) Related Literature

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