4,4'-{[(1R,3As,3Br,5As,7R,8As,8Bs,10As)-1,7-Diethynyl-8A,10A-Dimethylhexadecahydrodicyclopenta[A,F]Naphthalene-1,7-Diyl]Bis(Oxy)}Bis(4-Oxobutanoic Acid)

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Properties Simple | Detailed

Formula C30H38O8
IUPAC Name 4-[[(2r,3as,3bs,5as,6r,8as,8br,10as)-2-(3-carboxypropanoyloxy)-2,6-diethynyl-3a,5a-dimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl]oxy]-4-oxo-butanoic acid
Molecular Mass 526.618 g·mol−1
Heat of Formation -1246.0 ± 16.7 kJ·mol−1
Dipole Moment 0.48 ± 1.08 D
Volume 588.26 Å 3
Surface Area 469.03 Å 2
HOMO Energy -10.28 ± 0.55 eV
LUMO Energy 0.74 ± eV
Point Group Symmetry C1
Synonyms
  • 2-alpha,17-alpha-diethynyl-a-nor-5-alpha-androstane-2-beta,17-beta-diol dihemisuccinate
  • a-nor-5-alpha,17-alpha-pregn-20-yne-2-beta,17-diol, 2-ethynyl-, dihemisuccinate
  • a-norpregn-20-yne-2,17-diol, 2-ethynyl-, bis(hydrogen butanedioate), (2-beta,5-alpha,17-alpha)
  • a-norpregn-20-yne-2,17-diol, 2-ethynyl-, bis(hydrogen butanedioate), (2beta,5alpha,17alpha)-
  • sippr 113
  • sippr-113
CAS Number(s)
  • 99814-12-7
InChIKey KQASQXNTJIIRRU-OAHMOMQBSA-N
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