Cas no 5094-23-5 ( )

  structure
  structure
Product Name: 
CAS No:5094-23-5
MF:C24H32O4
MW:384.508487701416
CID:934529
PubChem ID:54601166
Update Time:2025-04-19

  Chemical and Physical Properties

Names and Identifiers

    • 16α,17α-Isopropylidendioxy-pregna-1.4-dien-3.20-dion
    • NSC28281
    • 5094-23-5
    • SCHEMBL11389524
    • NSC-28281
    •  
    • Inchi： 1S/C24H32O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h8,10,12,17-20H,6-7,9,11,13H2,1-5H3/t17-,18+,19+,20-,22+,23+,24-/m1/s1
    • InChI Key： IOWFRTLFVZLMAW-WTBIUSKOSA-N
    • SMILES： O1C(C)(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@]12C(C)=O)=O

Computed Properties

  • Exact Mass: 384.23016
  • Monoisotopic Mass: 384.23006
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 28
  • Rotatable Bond Count: 1
  • Complexity: 823
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 52.6
  • XLogP3: 3.7

Experimental Properties

  • Density: 1.18
  • Boiling Point: 503.4°C at 760 mmHg
  • Flash Point: 217.4°C
  • Refractive Index: 1.567
  • PSA: 52.6
  • LogP: 4.38350

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