Cas no 124251-89-4 (Pregn-4-en-18-al,6,11,21-trihydroxy-3,20-dioxo-, (6b,11b)- (9CI))

Pregn-4-en-18-al,6,11,21-trihydroxy-3,20-dioxo-, (6b,11b)- (9CI) structure
124251-89-4 structure
Product Name:Pregn-4-en-18-al,6,11,21-trihydroxy-3,20-dioxo-, (6b,11b)- (9CI)
CAS No:124251-89-4
MF:C21H30O5
MW:362.459907054901
CID:214644
PubChem ID:130140
Update Time:2025-04-19

Pregn-4-en-18-al,6,11,21-trihydroxy-3,20-dioxo-, (6b,11b)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Pregn-4-en-18-al,6,11,21-trihydroxy-3,20-dioxo-, (6b,11b)- (9CI)
    • (8S,9S,10R,11S,13S,14S,17R)-6,11-dihydroxy-17-(2-hydroxyethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
    • 6-hydroxyaldosterone
    • (11beta)-6,11,21-trihydroxy-3-oxopregn-4-en-18-al
    • 6beta-Hydroxyaldosterone
    • 6,11,21-Trihydroxy-3-oxopregn-4-en-18-al
    • DTXSID10924763
    • 124251-89-4
    • Inchi： 1S/C21H30O5/c1-20-6-4-13(24)8-16(20)17(25)9-14-15-3-2-12(5-7-22)21(15,11-23)10-18(26)19(14)20/h8,11-12,14-15,17-19,22,25-26H,2-7,9-10H2,1H3/t12-,14+,15+,17?,18+,19-,20+,21+/m1/s1
    • InChI Key： VKFQBXSZDPCGGC-RRUQBFNBSA-N
    • SMILES： O[C@H]1C[C@]2(C=O)[C@@H](CCO)CC[C@H]2[C@@H]2CC(C3=CC(CC[C@]3(C)[C@H]21)=O)O

Computed Properties

  • Exact Mass: 362.2094
  • Monoisotopic Mass: 362.20932405g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 26
  • Rotatable Bond Count: 3
  • Complexity: 642
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 94.8?2
  • Surface Charge: 0
  • Tautomer Count: 2
  • XLogP3: 0.4

Experimental Properties

  • PSA: 94.83

Pregn-4-en-18-al,6,11,21-trihydroxy-3,20-dioxo-, (6b,11b)- (9CI) Related Literature

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