Cas no 104849-39-0 (2-Phenanthrenemethanol,a-ethynyl-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-,[2S-[2a(S*),4aa,10ab]]- (9CI))

2-Phenanthrenemethanol,a-ethynyl-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-,[2S-[2a(S*),4aa,10ab]]- (9CI) structure
104849-39-0 structure
Product Name:2-Phenanthrenemethanol,a-ethynyl-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-,[2S-[2a(S*),4aa,10ab]]- (9CI)
CAS No:104849-39-0
MF:C18H22O2
MW:270.366085529327
CID:224923
PubChem ID:128688
Update Time:2025-04-19

2-Phenanthrenemethanol,a-ethynyl-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-,[2S-[2a(S*),4aa,10ab]]- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 2-Phenanthrenemethanol,a-ethynyl-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-,[2S-[2a(S*),4aa,10ab]]- (9CI)
    • 14,15-secoestra-1,3,5(10)-trien-15-yne-3,17-diol
    • (4bS,7S,8aS)-7-[(1R)-1-hydroxyprop-2-yn-1-yl]-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol
    • 14,15-Setyd
    • SCHEMBL10536688
    • 7-(1-Hydroxyprop-2-yn-1-yl)-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol
    • (4bS,7S,8aS)-7-[(1R)-1-hydroxyprop-2-ynyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
    • 104849-39-0
    • DTXSID40909245
    • Inchi： 1S/C18H22O2/c1-3-17(20)18(2)9-8-16-13(11-18)5-4-12-10-14(19)6-7-15(12)16/h1,6-7,10,13,16-17,19-20H,4-5,8-9,11H2,2H3/t13-,16-,17-,18-/m0/s1
    • InChI Key： PGUHDYUGHBUNJJ-MGHWNKPDSA-N
    • SMILES： O[C@@H](C#C)[C@@]1(C)CC[C@@H]2C3C=CC(=CC=3CC[C@H]2C1)O

Computed Properties

  • Exact Mass: 270.16206
  • Monoisotopic Mass: 270.161979940g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 1
  • Complexity: 409
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.6
  • Topological Polar Surface Area: 40.5?2

Experimental Properties

  • PSA: 40.46

2-Phenanthrenemethanol,a-ethynyl-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-,[2S-[2a(S*),4aa,10ab]]- (9CI) Related Literature

104849-39-0 (2-Phenanthrenemethanol,a-ethynyl-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-,[2S-[2a(S*),4aa,10ab]]- (9CI)) Related Products

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