Cas no 112543-29-0 (Hetisan-11-one,13-hydroxy-, (13S)- (9CI))

Hetisan-11-one,13-hydroxy-, (13S)- (9CI) structure
112543-29-0 structure
Product Name:Hetisan-11-one,13-hydroxy-, (13S)- (9CI)
CAS No:112543-29-0
MF:C20H25NO2
MW:311.41800570488
CID:168585
Update Time:2024-03-05

Hetisan-11-one,13-hydroxy-, (13S)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Hetisan-11-one,13-hydroxy-, (13S)- (9CI)
    • 1H,4H,7H-6a,9-Ethano-5,7,10b-methenodibenz[cd,f]indole,hetisan-11-one deriv.
    • Spirasine X
    • Hetisan-11-one, 13-hydroxy-, (13S)- (9CI)
    • Inchi： 1S/C20H25NO2/c1-9-6-19-7-10-15-18(2)4-3-5-20(15)16(19)14(23)11(9)13(22)12(19)17(20)21(10)8-18/h10-13,15-17,22H,1,3-8H2,2H3/t10-,11-,12+,13-,15+,16+,17+,18-,19-,20-/m0/s1
    • InChI Key： KDLHFMQCQFBHRZ-VIKMFOLPSA-N
    • SMILES： [C@H]12[C@H]3[C@]45CCC[C@@]3(C)CN1[C@@H]4[C@H]1[C@@H](O)[C@H]3C([C@@H]5[C@@]1(CC3=C)C2)=O

Computed Properties

  • Exact Mass: 272.08309
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 23
  • XLogP3: 1.14

Experimental Properties

  • Density: 1.36±0.1 g/cm3(Predicted)
  • Boiling Point: 483.4±45.0 °C(Predicted)
  • PSA: 52.54
  • pka: 13.80±0.40(Predicted)

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