Cas no 78806-75-4 (Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-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)-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,monosodium salt, (11b,16a)- (9CI) structure
78806-75-4 structure
Product Name:Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,monosodium salt, (11b,16a)- (9CI)
CAS No:78806-75-4
MF:C28H35NaO9
MW:538.561880350113
CID:569301
PubChem ID:85364161
Update Time:2025-04-19

Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-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)-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,monosodium salt, (11b,16a)- (9CI)
    • 1H-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxole,pregna-1,4-diene-3,20-dione deriv.
    • Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, monosodium salt, (11beta,16alpha)-
    • 78806-75-4
    • EINECS 278-986-9
    • Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-, monosodium salt, (11beta,16alpha)-
    • Inchi： 1S/C28H36O9.Na/c1-25(2)36-21-12-18-17-6-5-15-11-16(29)9-10-26(15,3)24(17)19(30)13-27(18,4)28(21,37-25)20(31)14-35-23(34)8-7-22(32)33;/h9-11,17-19,21,24,30H,5-8,12-14H2,1-4H3,(H,32,33);/q;+1/p-1/t17-,18-,19-,21-,24+,26-,27-,28+;/m0./s1
    • InChI Key： LWYFTFVPWMNUJF-KSUVMJGNSA-M
    • SMILES： [Na+].O1C(C)(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(C=C[C@]5(C)[C@H]4[C@H](C[C@]3(C)[C@]12C(COC(CCC(=O)[O-])=O)=O)O)=O

Computed Properties

  • Exact Mass: 538.21787697g/mol
  • Monoisotopic Mass: 538.21787697g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 38
  • Rotatable Bond Count: 7
  • Complexity: 1110
  • 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

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

78806-75-4 (Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,monosodium salt, (11b,16a)- (9CI)) Related Products

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