(1S,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6,12,14-pentaene

• ChemBase ID: 304850
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: c1(c(cc2c(c1)CCN1[C@@]32C[C@H](C=CC3=CC1)OC)OC)OC
• Canonical SMILES: CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OC)c(cc1CC3)OC
• InChI: InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1
• InChIKey: WXVSPYOOFCCEII-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.0^1,^1^3.0^2,^7]heptadeca-2,4,6,12,14-pentaene
• IUPAC Traditional name: erysotrine
• Synonyms: Should be a stereoisomer of erysotrine !; Erysotrine

Database IDs

• CAS Number: 27740-43-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1678301
• LogD (pH = 7.4): 0.39929414
• Log P: 2.0595493
• Molar Refractivity: 92.4392 cm^3
• Polarizability: 35.087055 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil