L-B-Hydrastine

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Properties Simple | Detailed

Formula C21H21NO6
IUPAC Name (3s)-6,7-dimethoxy-3-[(5r,6s)-6-methyl-7,8-dihydro-5h-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3h-isobenzofuran-1-one
Molecular Mass 383.395 g·mol−1
Heat of Formation -668.9 ± 16.7 kJ·mol−1
Dipole Moment 6.24 ± 1.08 D
Volume 429.81 Å 3
Surface Area 367.57 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy -0.56 ± eV
Point Group Symmetry C1
Synonyms
  • (-)-.beta.-hydrastine
  • (1r,9s)-(−)-beta-hydrastine
  • (1r,9s)-(-)-.beta.-hydrastine
  • (3s)-6,7-dimethoxy-3-[(5r)-6-methyl-7,8-dihydro-5h-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3h-2-benzofuran-1-one
  • (3s)-6,7-dimethoxy-3-[(5r)-6-methyl-7,8-dihydro-5h-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3h-isobenzofuran-1-one
  • 118-08-1 (free base)
  • 5936-28-7 (hcl)
  • 6,7-dimethoxy-3-[(5r)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, (3s)-
  • 7400-89-7(sulfate)
  • bpbio1_000466
  • tnp00262
InChIKey JZUTXVTYJDCMDU-MOPGFXCFSA-N
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