chempirical

Cephaeline

C28H38N2O4CAS 483-17-0466.62 g/mol

Open in Covalent MOL file
NOONHHOO
EtherPhenolSecondary amineTertiary amine

Properties

Molecular formula
C28H38N2O4
Molar mass
466.62 g/mol
Exact mass
466.2832 Da
Melting point
115.5 °C
logP
4.64Crippen estimate
Polar surface area
63.2 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
6
Stereocentres
R, S, S, Rin SMILES atom order

Identifiers

CAS number
483-17-0
SMILES
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21
InChIKey
DTGZHCFJNDAHEN-OZEXIGSWSA-N
InChI
InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 6-Isoquinolinol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-7-methoxy-, (1R)-
  • Emetan-6′-ol, 7′,10,11-trimethoxy-
  • (1R)-1-[[(2S,3R,11bS)-3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-7-methoxy-6-isoquinolinol
  • Desmethylemetine
  • (-)-Cephaeline
  • 7′,10,11-Trimethoxyemetan-6′-ol
  • Dihydropsychotrine
  • Cepheline

Work with Cephaeline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Stepholidine16562-13-341 % similar (3R,11Br)-1,3,4,6,7,11B-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[A]quinolizin-2-one1026016-83-040 % similar (+)-Norisoboldine23599-69-140 % similar (±)-Tetrabenazine58-46-840 % similar D-(-)-Tetrahydropapaverine hydrochloride54417-53-740 % similar Tetrahydropapaverine hydrochloride6429-04-540 % similar (+)-Laurolitsine5890-18-639 % similar Daurisoline70553-76-338 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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