Cas no 22252-38-6 (Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-6-methyl-21-(phosphonooxy)-, (6a,11b)-)

Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-6-methyl-21-(phosphonooxy)-, (6a,11b)- structure
22252-38-6 structure
Product Name:Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-6-methyl-21-(phosphonooxy)-, (6a,11b)-
CAS No:22252-38-6
MF:C22H31O8P
MW:454.450508356094
CID:258432
PubChem ID:63018
Update Time:2025-04-19

Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-6-methyl-21-(phosphonooxy)-, (6a,11b)- Chemical and Physical Properties

Names and Identifiers

    • Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-6-methyl-21-(phosphonooxy)-, (6a,11b)-
    • [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
    • METHYLPREDNISOLONE-21-PHOSPHATE
    • (6alpha,11beta)-11,17-dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate
    • 11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-(dihydrogen phosphate)
    • Methylprednisolone 21-(dihydrogen phosphate)
    • CHEMBL2111028
    • METHYLPREDNISOLONE 21-PHOSPHATE
    • DTXSID30944908
    • PREGNA-1,4-DIENE-3,20-DIONE, 11.BETA.,17,21-TRIHYDROXY-6.ALPHA.-METHYL-, 21-(DIHYDROGEN PHOSPHATE)
    • 1D9M23IY4Y
    • Q27252271
    • 22252-38-6
    • UNII-1D9M23IY4Y
    • Methylprednisolone Phosphoric Acid
    • PREGNA-1,4-DIENE-3,20-DIONE, 11,17-DIHYDROXY-6-METHYL-21-(PHOSPHONOOXY)-, (6.ALPHA.,11.BETA.)-
    • 11,17-Dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate
    • methylprednisolone dihydrogen phosphate
    • EINECS 244-869-6
    • SCHEMBL17131135
    • Inchi： 1S/C22H31O8P/c1-12-8-14-15-5-7-22(26,18(25)11-30-31(27,28)29)21(15,3)10-17(24)19(14)20(2)6-4-13(23)9-16(12)20/h4,6,9,12,14-15,17,19,24,26H,5,7-8,10-11H2,1-3H3,(H2,27,28,29)/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
    • InChI Key： PWTIEVRZANUUHG-PJHHCJLFSA-N
    • SMILES： P(=O)(O)(O)OCC([C@]1(CC[C@H]2[C@@H]3C[C@H](C)C4=CC(C=C[C@]4(C)[C@H]3[C@H](C[C@@]21C)O)=O)O)=O

Computed Properties

  • Exact Mass: 454.176
  • Monoisotopic Mass: 454.176
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 4
  • Complexity: 921
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.3
  • Topological Polar Surface Area: 141A^2

Experimental Properties

  • Density: 1.41
  • Boiling Point: 673.5°Cat760mmHg
  • Flash Point: 361.1°C
  • Refractive Index: 1.603
  • PSA: 151.17000
  • LogP: 1.92060

Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-6-methyl-21-(phosphonooxy)-, (6a,11b)- Related Literature

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