Cas no 3545-59-3 (Pregna-1,4-diene-3,20-dione,21-(3-cyclopentyl-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, (6a,11b)- (9CI))

Pregna-1,4-diene-3,20-dione,21-(3-cyclopentyl-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, (6a,11b)- (9CI) structure
3545-59-3 structure
Product Name:Pregna-1,4-diene-3,20-dione,21-(3-cyclopentyl-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, (6a,11b)- (9CI)
CAS No:3545-59-3
MF:C30H42O6
MW:498.650889873505
CID:308818
PubChem ID:107409
Update Time:2025-04-19

Pregna-1,4-diene-3,20-dione,21-(3-cyclopentyl-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, (6a,11b)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Pregna-1,4-diene-3,20-dione,21-(3-cyclopentyl-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, (6a,11b)- (9CI)
    • (6alpha,11beta)-11,17-dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl 3-cyclopentylpropanoate
    • 11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-(3-cyclopentylpropionate)
    • 11,17-Dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl 3-cyclopentylpropanoate
    • EINECS 222-591-6
    • NS00049023
    • 3545-59-3
    • DTXSID40956855
    • Inchi： 1S/C30H42O6/c1-18-14-21-22-11-13-30(35,25(33)17-36-26(34)9-8-19-6-4-5-7-19)29(22,3)16-24(32)27(21)28(2)12-10-20(31)15-23(18)28/h10,12,15,18-19,21-22,24,27,32,35H,4-9,11,13-14,16-17H2,1-3H3/t18-,21-,22-,24-,27+,28-,29-,30-/m0/s1
    • InChI Key： SVZRBMJEINPFCK-HVBFQCNSSA-N
    • SMILES： O[C@]1(C(COC(CCC2CCCC2)=O)=O)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

Computed Properties

  • Exact Mass: 498.29826
  • Monoisotopic Mass: 498.29813906g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 36
  • Rotatable Bond Count: 7
  • Complexity: 991
  • 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: 5.2
  • Topological Polar Surface Area: 101?2

Experimental Properties

  • PSA: 100.9

Pregna-1,4-diene-3,20-dione,21-(3-cyclopentyl-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, (6a,11b)- (9CI) Related Literature

3545-59-3 (Pregna-1,4-diene-3,20-dione,21-(3-cyclopentyl-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, (6a,11b)- (9CI)) Related Products

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