Cas no 1546-41-4 (Pregna-1,4-diene-3,20-dione,6,9,21-trifluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (6a,11b,16a)- (9CI))

Pregna-1,4-diene-3,20-dione,6,9,21-trifluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (6a,11b,16a)- (9CI) structure
1546-41-4 structure
Product Name:Pregna-1,4-diene-3,20-dione,6,9,21-trifluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (6a,11b,16a)- (9CI)
CAS No:1546-41-4
MF:C24H29F3O5
MW:454.479278326035
CID:208988
PubChem ID:133082461
Update Time:2025-04-19

Pregna-1,4-diene-3,20-dione,6,9,21-trifluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (6a,11b,16a)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Pregna-1,4-diene-3,20-dione,6,9,21-trifluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (6a,11b,16a)- (9CI)
    • UNII-8529AD2CVK
    • Pregna-1,4-diene-3,20-dione, 6,9,21-trifluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-, (6alpha,11beta,16alpha)-
    • 6.ALPHA.,9.ALPHA.,21-TRIFLUORO-11.BETA.,16.ALPHA.,17.ALPHA.-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE-16,17-ACETONIDE
    • PREGNA-1,4-DIENE-3,20-DIONE, 6.ALPHA.,9,21-TRIFLUORO-11.BETA.,16.ALPHA.,17-TRIHYDROXY-, CYCLIC 16,17-ACETAL WITH ACETONE
    • Pregna-1,4-diene-3,20-dione, 6alpha,9,21-trifluoro-11beta,16alpha,17-trihydroxy-, cyclic 16,17-acetal with acetone
    • 8529AD2CVK
    • 1546-41-4
    • PREGNA-1,4-DIENE-3,20-DIONE, 6,9,21-TRIFLUORO-11-HYDROXY-16,17-((1-METHYLETHYLIDENE)BIS(OXY))-, (6.ALPHA.,11.BETA.,16.ALPHA.)-
    • 6alpha,9alpha,21-Trifluoro-11beta,16alpha,17alpha-trihydroxypregna-1,4-diene-3,20-dione-16,17-acetonide
    • Inchi： 1S/C24H29F3O5/c1-20(2)31-19-9-13-14-8-16(26)15-7-12(28)5-6-21(15,3)23(14,27)17(29)10-22(13,4)24(19,32-20)18(30)11-25/h5-7,13-14,16-17,19,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
    • InChI Key： PXWUOJMYFFZCJG-VSXGLTOVSA-N
    • SMILES： F[C@@]12[C@]3(C=CC(C=C3[C@H](C[C@H]1[C@@H]1C[C@@H]3[C@](C(CF)=O)([C@@]1(C)C[C@@H]2O)OC(C)(C)O3)F)=O)C

Computed Properties

  • Exact Mass: 454.19677
  • Monoisotopic Mass: 454.19670851g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 2
  • Complexity: 961
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.5
  • Topological Polar Surface Area: 72.8?2

Experimental Properties

  • PSA: 72.83

Pregna-1,4-diene-3,20-dione,6,9,21-trifluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (6a,11b,16a)- (9CI) Related Literature

1546-41-4 (Pregna-1,4-diene-3,20-dione,6,9,21-trifluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (6a,11b,16a)- (9CI)) Related Products

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