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CAS 36504-93-5

:

rel-(3R,4aR,13bR)-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

Description:
The chemical substance known as rel-(3R,4aR,13bR)-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, with the CAS number 36504-93-5, is a complex organic compound characterized by its multi-ring structure and specific stereochemistry. This compound features a bicyclic framework that includes both isoquinoline and cycloheptane moieties, contributing to its unique chemical properties. The presence of a hydroxyl group (-OH) indicates potential for hydrogen bonding, which may influence its solubility and reactivity. The tert-butyl group (1,1-dimethylethyl) enhances its hydrophobic character, potentially affecting its biological activity and interactions with other molecules. The stereochemical configuration, denoted by the R and S designations, suggests that the compound may exhibit specific spatial arrangements that could be crucial for its biological function or pharmacological activity. Overall, this substance may have applications in medicinal chemistry or as a research tool in studying complex biological systems.
Formula:C25H31NO
InChI:InChI=1/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/s2
InChI key:InChIKey=ZZJYIKPMDIWRSN-HIPDDBKYNA-N
SMILES:[C@](C)(C)(C)[C@]1(O)C[C@@]2(C=3C=4[C@@](C=5C(CCC4C=CC3)=CC=CC5)(CN2CC1)[H])[H]
Synonyms:
  • (?à)-Butaclamol
  • (±)-Butaclamol
  • 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-, (3α,4aα,13bβ)-
  • 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-, (3a,4aa,13bb)- (9CI)
  • 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-, (3a,4aa,13bb)-(?à)-
  • rel-(3R,4aR,13bR)-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-, (3R,4aR,13bR)-rel-
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