(±)-3A-Tert-Butyl-2,3,4,4Ab-8,9,13Ba,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 (±)-3a-tert-butyl-2,3,4,4ab-8,9,13ba,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 -106.0 ± 16.7 kJ·mol−1
Dipole Moment 1.29 ± 1.08 D
Volume 456.56 Å 3
Surface Area 372.57 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy 0.30 ± eV
Point Group Symmetry C1
Synonyms
  • (+)-butaclamol
  • (3alpha,4aalpha,13bbeta)-(+-)-3-(1,1-dimethylethyl)-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
  • 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-, (3alpha,4aalpha,13bbeta)-(+-)-
  • 1h-benzo(6,7)cyclohepta(1,2,3-de)pyrido(2,1-a)isoquinolin-3-ol, 2,3,4,4a,8,9,13b,14-octahydro-3-(1,1-dimethylethyl)-, (3s-(3-alpha,4a-alpha,13b-beta))-
  • 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-, (3alpha,4aa ha,13bbeta)-(+-)-
  • biomol-nt_000018
  • bpbio1_001177
  • butaclamolum [latin]
  • d-butaclamol
  • pdsp2_000547
  • pdsp2_001512
CAS Number(s)
  • 56245-67-1
InChIKey ZZJYIKPMDIWRSN-HWBMXIPRSA-N
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