Cas no 334678-67-0 (21-Hydroxyeplerenone (α, β mixture))

21-Hydroxyeplerenone (α, β mixture) structure
334678-67-0 structure
Product Name:21-Hydroxyeplerenone (α, β mixture)
CAS No:334678-67-0
MF:C24H30O7
MW:430.490808010101
CID:4558287
Update Time:2023-11-22

21-Hydroxyeplerenone (α, β mixture) Chemical and Physical Properties

Names and Identifiers

    • 21-Hydroxyeplerenone
    • Q27269838
    • 21-Hydroxyeplerenone (α, β mixture)
    • Inchi: 1S/C24H30O7/c1-21-6-4-13(25)8-12(21)9-14(19(27)29-3)18-15-5-7-23(10-16(26)20(28)31-23)22(15,2)11-17-24(18,21)30-17/h8,14-18,26H,4-7,9-11H2,1-3H3/t14-,15+,16?,17-,18+,21+,22+,23-,24-/m1/s1
    • InChI Key: TVCONGKEWSYBKD-NBACNWMZSA-N
    • SMILES: O1[C@@H]2C[C@]3(C)[C@]4(CC(C(=O)O4)O)CC[C@H]3[C@@H]3[C@H](C(=O)OC)CC4=CC(CC[C@]4(C)[C@]132)=O

Computed Properties

  • Exact Mass: 430.19915329 g/mol
  • Monoisotopic Mass: 430.19915329 g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 2
  • Complexity: 940
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.8
  • Topological Polar Surface Area: 102
  • Molecular Weight: 430.5

Experimental Properties

  • Density: 1.4±0.1 g/cm3
  • Melting Point: >223°C (dec.)
  • Boiling Point: 617.8±55.0 °C at 760 mmHg
  • Flash Point: 212.8±25.0 °C
  • Solubility: Chloroform (Slightly), Methanol (Slightly)
  • Vapor Pressure: 0.0±4.1 mmHg at 25°C

21-Hydroxyeplerenone (α, β mixture) Security Information

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