Bardoxolone Methyl

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Properties Simple | Detailed

Formula C32H43NO4
IUPAC Name methyl (4as,6ar,6bs,8ar,12as,14ar,14bs)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
Molecular Mass 505.688 g·mol−1
Heat of Formation -705.9 ± 16.7 kJ·mol−1
Dipole Moment 9.38 ± 1.08 D
Volume 632.77 Å 3
Surface Area 461.79 Å 2
HOMO Energy -9.82 ± 0.55 eV
LUMO Energy -0.95 ± eV
Point Group Symmetry C1
Synonyms
  • (4as,6ar,6bs,8ar,12as,14ar,14bs)-11-cyano-10,14-diketo-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid methyl ester
  • (4as,6ar,6bs,8ar,12as,14ar,14bs)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid methyl ester
  • methyl (4as,6ar,6bs,8ar,12as,14ar,14bs)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CAS Number(s)
  • 218600-53-4
InChIKey WPTTVJLTNAWYAO-KPOXMGGZSA-N
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