Cas no 1323-51-9 (2,2-dimethylpropanoic acid; (8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol)

2,2-dimethylpropanoic acid; (8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol structure
1323-51-9 structure
Product Name:2,2-dimethylpropanoic acid; (8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CAS No:1323-51-9
MF:C18H24O2
MW:272.381965637207
CID:190383
Update Time:2024-01-25

2,2-dimethylpropanoic acid; (8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol Chemical and Physical Properties

Names and Identifiers

    • 2,2-dimethylpropanoic acid - (17beta)-estra-1,3,5(10)-triene-3,17-diol (1:1)
    • (8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
    • 2,2-dimethylpropanoic acid
    • 2,2-dimethylpropanoic acid,(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
    • (8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-d
    • 2,2-dimethylpropanoic acid; (8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
    • Inchi： 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15+,16+,17+,18+/m1/s1
    • InChI Key： VOXZDWNPVJITMN-FPSMNIFISA-N
    • SMILES： C1C2=C(CC[C@@]3([H])[C@]2([H])CC[C@@]2(C)[C@@]3([H])CC[C@@H]2O)C=C(O)C=1

Computed Properties

  • Exact Mass: 374.24582
  • Monoisotopic Mass: 374.24571
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 27
  • Rotatable Bond Count: 1
  • Complexity: 460
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 77.8

Experimental Properties

  • Density: g/cm3
  • Boiling Point: 445.9°Cat760mmHg
  • Flash Point: 209.6°C
  • PSA: 77.76

2,2-dimethylpropanoic acid; (8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol Related Literature

1323-51-9 (2,2-dimethylpropanoic acid; (8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol) Related Products

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