(1S,12S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,13,15-pentaene

• ChemBase ID: 160667
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: C1=CC=C[C@]23[C@H]1Oc1c2c(CN(CC3)C)ccc1OC
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@]3(C=CC=C1)CCN(C2)C
• InChI: InChI=1S/C17H19NO2/c1-18-10-9-17-8-4-3-5-14(17)20-16-13(19-2)7-6-12(11-18)15(16)17/h3-8,14H,9-11H2,1-2H3/t14-,17-/m0/s1
• InChIKey: HPWHKLZOMVLIBL-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,12S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6(17),7,9,13,15-pentaene
• IUPAC Traditional name: (1S,12S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6(17),7,9,13,15-pentaene
• Synonyms: (4aS,8aS)-9,10,11,12-Tetrahydro-3-methoxy-11-methyl-4aH-benzofuro[3a,3,2-ef][2]benzazepine; R 116937; Tetrahydrogalantamine; Anhydro Galanthamine

Database IDs

• CAS Number: 664995-65-7
• PubChem SID: 162254802
• PubChem CID: 10084442

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8950912
• LogD (pH = 7.4): 0.7360858
• Log P: 2.2606337
• Molar Refractivity: 81.7956 cm^3
• Polarizability: 30.794855 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A641500

Anhydro Galanthamine is an impurity of Galanthamine (G188500).

REFERENCES

• Yan, L.-S. et al.: Gaod. Xue. Huax. Xue., 25, 256 (2004)
• Mol, R. et al.: J. Chrom. B Anal. Technol. Biomed. Lufe Sci., 843, 283 (2004)