Methyl (1Ar,3As,4R,7As,7Br,9Ar)-9A-Isopropyl-1A,7A-Dimethyl-1A,3,3A,4,5,6,7,7A,7B,8,9,9A-Dodecahydrophenanthro[1,2-B]Oxirene-4-Carboxylate

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Formula C21H32O3
IUPAC Name methyl (1ar,3as,4r,7as,7br,9ar)-9a-isopropyl-1a,7a-dimethyl-3a,4,5,6,7,7b,8,9-octahydro-3h-phenanthro[1,2-b]oxirene-4-carboxylate
Molecular Mass 332.477 g·mol−1
Heat of Formation -603.0 ± 16.7 kJ·mol−1
Dipole Moment 2.42 ± 1.08 D
Volume 432.11 Å 3
Surface Area 346.29 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy 0.93 ± eV
Point Group Symmetry C1
Synonyms
  • methyl 13,14-epoxyabietate
  • phenanthro(1,2-b)oxirene-4-carboxylic acid, 1a,3,3a,4,5,6,7,7a,7b,8,9,9a-dodecahydro-4,7a-dimethyl-9a-(1-methylethyl)-, methyl ester, (1ar-(1aalpha,3abeta,4beta,7aalpha,7bbeta,9aalpha))-,
CAS Number(s)
  • 55154-40-0
InChIKey INTMBKXFXCEBHM-LPLZUFFLSA-N
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