2-[(1R,2R,3As,3Bs,10Ar,10Bs,11S,12As)-1,11-Dihydroxy-2,5,10A,12A-Tetramethyl-7-Phenyl-1,2,3,3A,3B,7,10,10A,10B,11,12,12A-Dodecahydrocyclopenta[5,6]Naphtho[1,2-F]Indazol-1-Yl]-2-Oxoethyl Methanesulfonate

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Formula C31H38N2O6S
IUPAC Name 2-[(1r,2r,3as,3bs,10ar,10bs,11s,12as)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-oxoethyl methanesulfonate
Molecular Mass 566.708 g·mol−1
Heat of Formation -807.9 ± 16.7 kJ·mol−1
Dipole Moment 6.93 ± 1.08 D
Volume 650.07 Å 3
Surface Area 502.14 Å 2
HOMO Energy -8.39 ± 0.55 eV
LUMO Energy -0.54 ± eV
Point Group Symmetry C1
Synonyms
  • 11,17,21-trihydroxy-6,16-dimethyl-2'-phenyl-2'h-pregna-2,4,6-trieno(3,2-c)pyrazol-20-one-21-methanesulfonate
  • 2'h-pregna-2,4,6-trieno(3,2-c)pyrazol-20-one, 11,17-dihydroxy-6,16-dimethyl-21-((methylsulfonyl)oxy)-2'-phenyl-, (11beta,16alpha)-
  • deacylcortivazol 21-mesylate
CAS Number(s)
  • 50630-90-5
InChIKey ZTIPMRARWYTJJD-WSHUFMFXSA-N
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