Cas no 6678-18-8 (Pregn-4-ene-3,20-dione,11,17-dihydroxy-21-[(1-oxoundecyl)oxy]-, (11b)- (9CI))

Pregn-4-ene-3,20-dione,11,17-dihydroxy-21-[(1-oxoundecyl)oxy]-, (11b)- (9CI) structure
6678-18-8 structure
Product Name:Pregn-4-ene-3,20-dione,11,17-dihydroxy-21-[(1-oxoundecyl)oxy]-, (11b)- (9CI)
CAS No:6678-18-8
MF:C32H50O6
MW:530.735810756683
CID:507084
PubChem ID:111231
Update Time:2025-04-19

Pregn-4-ene-3,20-dione,11,17-dihydroxy-21-[(1-oxoundecyl)oxy]-, (11b)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Pregn-4-ene-3,20-dione,11,17-dihydroxy-21-[(1-oxoundecyl)oxy]-, (11b)- (9CI)
    • [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] undecanoate
    • 11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-undecanoate
    • (11beta)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl undecanoate
    • 6678-18-8
    • DTXSID40985347
    • EINECS 229-720-5
    • 11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl undecanoate
    • NS00047708
    • Inchi： 1S/C32H50O6/c1-4-5-6-7-8-9-10-11-12-28(36)38-21-27(35)32(37)18-16-25-24-14-13-22-19-23(33)15-17-30(22,2)29(24)26(34)20-31(25,32)3/h19,24-26,29,34,37H,4-18,20-21H2,1-3H3/t24-,25-,26-,29+,30-,31-,32-/m0/s1
    • InChI Key： VAJJLACDNGPVDR-RXBLAQSTSA-N
    • SMILES： O[C@]1(C(COC(CCCCCCCCCC)=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: 530.361
  • Monoisotopic Mass: 530.361
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 38
  • Rotatable Bond Count: 13
  • Complexity: 925
  • 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: 6.9
  • Topological Polar Surface Area: 101?2

Experimental Properties

  • Density: 1.14
  • Boiling Point: 660°C at 760 mmHg
  • Flash Point: 204.5°C
  • Refractive Index: 1.545

Pregn-4-ene-3,20-dione,11,17-dihydroxy-21-[(1-oxoundecyl)oxy]-, (11b)- (9CI) Related Literature

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