Cas no 3826-86-6 (Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,monosodium salt, (11b,16a)- (9CI))

Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,monosodium salt, (11b,16a)- (9CI) structure
3826-86-6 structure
Product Name:Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,monosodium salt, (11b,16a)- (9CI)
CAS No:3826-86-6
MF:C28H34FNaO9
MW:556.552343845367
CID:323316
PubChem ID:101979278
Update Time:2025-04-19

Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,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-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,monosodium salt, (11b,16a)- (9CI)
    • sodium 4-{2-[(4aS,5S,6aS,6bS,9aS)-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethoxy}-4-oxobutanoate
    • 3826-86-6
    • EINECS 223-323-0
    • Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-9-fluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-, monosodium salt,(11beta,16alpha)-
    • Inchi： 1S/C28H35FO9.Na/c1-24(2)37-21-12-18-17-6-5-15-11-16(30)9-10-25(15,3)27(17,29)19(31)13-26(18,4)28(21,38-24)20(32)14-36-23(35)8-7-22(33)34;/h9-11,17-19,21,31H,5-8,12-14H2,1-4H3,(H,33,34);/q;+1/p-1/t17-,18-,19-,21+,25-,26-,27-,28+;/m0./s1
    • InChI Key： IRDIRROACGRIPU-ZXCVRMADSA-M
    • SMILES： [Na+].F[C@@]12[C@]3(C=CC(C=C3CC[C@H]1[C@@H]1C[C@@H]3[C@](C(COC(CCC(=O)[O-])=O)=O)([C@@]1(C)C[C@@H]2O)OC(C)(C)O3)=O)C

Computed Properties

  • Exact Mass: 556.20852
  • Monoisotopic Mass: 556.20845510g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 10
  • Heavy Atom Count: 39
  • Rotatable Bond Count: 7
  • Complexity: 1170
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 139?2

Experimental Properties

  • PSA: 139.26

Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,monosodium salt, (11b,16a)- (9CI) Related Literature

3826-86-6 (Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,monosodium salt, (11b,16a)- (9CI)) Related Products

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