Cas no 94135-37-2 (Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-9-fluoro-11,16,17-trihydroxy-, monosodium salt, (11b,16a)- (9CI))

Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-9-fluoro-11,16,17-trihydroxy-, monosodium salt, (11b,16a)- (9CI) structure
94135-37-2 structure
Product Name:Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-9-fluoro-11,16,17-trihydroxy-, monosodium salt, (11b,16a)- (9CI)
CAS No:94135-37-2
MF:C25H30FNaO9
MW:516.488482952118
CID:811393
PubChem ID:44152328
Update Time:2025-04-19

Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-9-fluoro-11,16,17-trihydroxy-, monosodium salt, (11b,16a)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-9-fluoro-11,16,17-trihydroxy-, monosodium salt, (11b,16a)- (9CI)
    • Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-9-fluoro-11,16,17-trihydroxy-, monosodium salt, (11beta,16alpha)-
    • sodium,4-[2-[(10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
    • EINECS 302-906-4
    • 94135-37-2
    • DTXSID10240753
    • Inchi： 1S/C25H31FO9.Na/c1-22-8-7-14(27)9-13(22)3-4-15-16-10-17(28)25(34,23(16,2)11-18(29)24(15,22)26)19(30)12-35-21(33)6-5-20(31)32;/h7-9,15-18,28-29,34H,3-6,10-12H2,1-2H3,(H,31,32);/q;+1/p-1/t15?,16?,17-,18+,22+,23+,24?,25+;/m1./s1
    • InChI Key： DZWFFZQAQHUHBB-GTPWTDTCSA-M
    • SMILES： [Na+].FC12[C@]3(C=CC(C=C3CCC1C1C[C@H]([C@](C(COC(CCC(=O)[O-])=O)=O)([C@@]1(C)C[C@@H]2O)O)O)=O)C

Computed Properties

  • Exact Mass: 516.177
  • Monoisotopic Mass: 516.177
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 10
  • Heavy Atom Count: 36
  • Rotatable Bond Count: 7
  • Complexity: 1040
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 3
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 161A^2

Experimental Properties

  • Boiling Point: °Cat760mmHg
  • Flash Point: °C

Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-9-fluoro-11,16,17-trihydroxy-, monosodium salt, (11b,16a)- (9CI) Related Literature

94135-37-2 (Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-9-fluoro-11,16,17-trihydroxy-, monosodium salt, (11b,16a)- (9CI)) Related Products

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