Cas no 6678-15-5 (Pregn-4-ene-3,20-dione,11,17-dihydroxy-21-[(1-oxoheptyl)oxy]-, (11b)- (9CI))

Pregn-4-ene-3,20-dione,11,17-dihydroxy-21-[(1-oxoheptyl)oxy]-, (11b)- (9CI) structure
6678-15-5 structure
Product Name:Pregn-4-ene-3,20-dione,11,17-dihydroxy-21-[(1-oxoheptyl)oxy]-, (11b)- (9CI)
CAS No:6678-15-5
MF:C28H42O6
MW:474.629489421844
CID:507971
PubChem ID:111230
Update Time:2025-04-19

Pregn-4-ene-3,20-dione,11,17-dihydroxy-21-[(1-oxoheptyl)oxy]-, (11b)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Pregn-4-ene-3,20-dione,11,17-dihydroxy-21-[(1-oxoheptyl)oxy]-, (11b)- (9CI)
    • 11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-heptanoate
    • (11beta)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl heptanoate
    • NS00047122
    • DTXSID80985346
    • 11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl heptanoate
    • 6678-15-5
    • EINECS 229-718-4
    • Inchi： 1S/C28H42O6/c1-4-5-6-7-8-24(32)34-17-23(31)28(33)14-12-21-20-10-9-18-15-19(29)11-13-26(18,2)25(20)22(30)16-27(21,28)3/h15,20-22,25,30,33H,4-14,16-17H2,1-3H3/t20-,21-,22-,25+,26-,27-,28-/m0/s1
    • InChI Key： QITCVLFQEFWECI-SLPNHVECSA-N
    • SMILES： O[C@]1(C(COC(CCCCCC)=O)=O)CC[C@H]2[C@@H]3CCC4=CC(CC[C@]4(C)[C@H]3[C@H](C[C@@]21C)O)=O

Computed Properties

  • Exact Mass: 474.29826
  • Monoisotopic Mass: 474.29813906g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 34
  • Rotatable Bond Count: 9
  • Complexity: 863
  • 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: 4.7
  • Topological Polar Surface Area: 101?2

Experimental Properties

  • PSA: 100.9

Pregn-4-ene-3,20-dione,11,17-dihydroxy-21-[(1-oxoheptyl)oxy]-, (11b)- (9CI) Related Literature

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