3-[(1Ar,5Ar,5Bs,7As,8S,11As,11Br,11Cr)-8-Hydroxy-5A,7A-Dimethyl-3-Oxo-1A,3,4,5,5A,5B,6,7,7A,8,11,11A,11B,11C-Tetradecahydro-1H-Cyclopropa[G]Chrysen-8-Yl]Propanoic Acid

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Formula C24H32O4
IUPAC Name 3-[(1ar,5ar,5bs,7as,8s,11as,11br,11cr)-8-hydroxy-5a,7a-dimethyl-3-oxo-1a,3,4,5,5a,5b,6,7,7a,8,11,11a,11b,11c-tetradecahydro-1h-cyclopropa[g]chrysen-8-yl]propanoic acid
Molecular Mass 384.508 g·mol−1
Heat of Formation -720.4 ± 16.7 kJ·mol−1
Dipole Moment 3.89 ± 1.08 D
Volume 476.47 Å 3
Surface Area 374.72 Å 2
HOMO Energy -9.84 ± 0.55 eV
LUMO Energy -0.17 ± eV
Point Group Symmetry C1
Synonyms
  • 17alpha-hydroxy-6beta,7beta-methylene-3-oxo-d-homo-17aalpha-pregna-4,16-dien-21-carboxylic acid
  • 3'h-cyclopropa(6,7)-d-homopregna-4,6,16-triene-21-carboxylic acid, 6,7-dihydro-17a-hydroxy-3-oxo-, (6alpha,7alpha,17aalpha)-
  • ro 12-2503
CAS Number(s)
  • 81844-75-9
InChIKey SIBYCALNINYGII-XBQBLZITSA-N
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