(2S,4As,10As)-5,8-Dihydroxy-7-Isopropenyl-6-Methoxy-2,4A-Dimethyl-1-Methylene-2,3,4,4A,10,10A-Hexahydro-9(1H)-Phenanthrenone

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Properties Simple | Detailed

Formula C21H26O4
IUPAC Name (2s,4as,10as)-5,8-dihydroxy-7-isopropenyl-6-methoxy-2,4a-dimethyl-1-methylene-3,4,10,10a-tetrahydro-2h-phenanthren-9-one
Molecular Mass 342.429 g·mol−1
Heat of Formation -588.6 ± 16.7 kJ·mol−1
Dipole Moment 5.29 ± 1.08 D
Volume 413.32 Å 3
Surface Area 339.94 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -0.41 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,4as,10as)-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylidene-7-prop-1-en-2-yl-3,4,10,10a-tetrahydro-2h-phenanthren-9-one
  • (2s,4as,10as)-5,8-dihydroxy-7-isopropenyl-6-methoxy-2,4a-dimethyl-1-methylene-3,4,10,10a-tetrahydro-2h-phenanthren-9-one
  • 19(4-3)abeo-11,14-dihydroxy-12-methoxy-abieta-8,11,13,15-tetraen-7-one
  • 9(1h)-phenanthrenone, 2,3,4,4a,10,10a-hexahydro-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylene-7-(1-methylethenyl)-, (2s-(2alpha,4aalpha,10abeta))-
CAS Number(s)
  • 142182-52-3
InChIKey YAYJIXJFUFMWFD-KDKPCJNHSA-N
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