Cas no 107085-84-7 (Pregn-4-ene-3,20-dione,21-[(6-carboxy-1-oxohexyl)oxy]-11,17-dihydroxy-, (11b)-)

Pregn-4-ene-3,20-dione,21-[(6-carboxy-1-oxohexyl)oxy]-11,17-dihydroxy-, (11b)- structure
107085-84-7 structure
Product Name:Pregn-4-ene-3,20-dione,21-[(6-carboxy-1-oxohexyl)oxy]-11,17-dihydroxy-, (11b)-
CAS No:107085-84-7
MF:C28H40O8
MW:504.612409591675
CID:235982
PubChem ID:86100
Update Time:2025-04-19

Pregn-4-ene-3,20-dione,21-[(6-carboxy-1-oxohexyl)oxy]-11,17-dihydroxy-, (11b)- Chemical and Physical Properties

Names and Identifiers

    • Pregn-4-ene-3,20-dione,21-[(6-carboxy-1-oxohexyl)oxy]-11,17-dihydroxy-, (11b)-
    • 107085-84-7
    • Hydrocortisone hemipimelate
    • DTXSID00872906
    • hydrocortisone 21-hemipimelate
    • Inchi： 1S/C28H40O8/c1-26-12-10-18(29)14-17(26)8-9-19-20-11-13-28(35,27(20,2)15-21(30)25(19)26)22(31)16-36-24(34)7-5-3-4-6-23(32)33/h14,19-21,25,30,35H,3-13,15-16H2,1-2H3,(H,32,33)/t19-,20-,21-,25+,26-,27-,28-/m0/s1
    • InChI Key： BUEHHRJNLUZXDI-AYVLZSQQSA-N
    • SMILES： O[C@]1(C(COC(CCCCCC(=O)O)=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: 504.27231823g/mol
  • Monoisotopic Mass: 504.27231823g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 36
  • Rotatable Bond Count: 10
  • Complexity: 955
  • 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: 2.9
  • Topological Polar Surface Area: 138?2

Pregn-4-ene-3,20-dione,21-[(6-carboxy-1-oxohexyl)oxy]-11,17-dihydroxy-, (11b)- Related Literature

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