(3R,4Ar,13Br)-3-(2-Methyl-2-Propanyl)-2,3,4,4A,8,9,13B,14-Octahydro-1H-Benzo[6,7]Cyclohepta[1,2,3-De]Pyrido[2,1-A]Isoquinolin-3-Ol

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Properties Simple | Detailed

Formula C25H31NO
IUPAC Name (3r,4ar,13br)-3-(2-methyl-2-propanyl)-2,3,4,4a,8,9,13b,14-octahydro-1h-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol
Molecular Mass 361.520 g·mol−1
Heat of Formation -107.9 ± 16.7 kJ·mol−1
Dipole Moment 1.90 ± 1.08 D
Volume 456.63 Å 3
Surface Area 370.81 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy 0.40 ± eV
Point Group Symmetry C1
Synonyms
  • (-)-butaclamol
  • (3r-(3alpha,4aalpha,13bbeta))-3-(1,1-dimethylethyl)-2,3,4,4a,8,9,13b,14-ocahydro-1h-benzo(6,7)cyclohepta(1,2,3-de)pyrido(2,1-a)isoquinoline-3-ol
  • 1h-benzo(6,7)cyclohepta(1,2,3-de)-pyrido(2,1-a)isoquinolin-3-ol, 3-(1,1-dimethylethyl)-2,3,4,4a,8,9,13b,14-octahydro-, hydrochloride, (3alpha,4alpha,13beta)-(+/-)-
  • 1h-benzo(6,7)cyclohepta(1,2,3-de)pyrido(2,1-a)isoquinolin-3-ol, 3-(1,1-dimethylethyl)-2,3,4,4a,8,9,13b,14-ocahydro-, (3r-(3alpha,4aalpha,13bbeta))-
  • 3alpha-tert-butyl-2,3,4,4abeta,8,9,13balpha,14-octahydro-1h-benzo(6,7)cyclohepta(1,2,3-de)pyrido(2,1-a)isoquinolin-3-ol
  • butaclamol, (-)-
  • butaclamol, l-
  • l-butaclamol
  • pdsp1_000856
  • pdsp2_000761
  • pdsp2_000843
  • pdsp2_001302
CAS Number(s)
  • 51152-91-1
InChIKey ZZJYIKPMDIWRSN-TZBSWOFLSA-N
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