(5β,10Alpha)-11,18-Dihydroxy-14-Methoxyabieta-8(14),9(11),12-Trien-3-One

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Properties Simple | Detailed

Formula C21H30O4
IUPAC Name (1r,4ar,10as)-5-hydroxy-1-(hydroxymethyl)-7-isopropyl-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3h-phenanthren-2-one
Molecular Mass 346.461 g·mol−1
Heat of Formation -764.7 ± 16.7 kJ·mol−1
Dipole Moment 5.64 ± 1.08 D
Volume 431.26 Å 3
Surface Area 348.19 Å 2
HOMO Energy -8.86 ± 0.55 eV
LUMO Energy 0.05 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,4ar,10as)-5-hydroxy-1-(hydroxymethyl)-7-isopropyl-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3h-phenanthren-2-one
  • (1r,4ar,10as)-5-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3h-phenanthren-2-one
  • (1r,4ar,10as)-5-hydroxy-7-isopropyl-8-methoxy-1,4a-dimethyl-1-methylol-4,9,10,10a-tetrahydro-3h-phenanthren-2-one
  • 2(1h)-phenanthrenone, 3,4,4a,9,10,10a-hexahydro-5-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-(1-methylethyl)-, (1r-(1alpha,4aalpha,10abeta))-
CAS Number(s)
  • 110187-23-0
InChIKey XGRBHDJWRPUKMD-DQLDELGASA-N
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