(1S,17S)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,14-tetraene

• ChemBase ID: 305024
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: c1(c(cc2c(c1)CCCN1[C@@]32C[C@H](CC=C3CC1)OC)OC)OC
• Canonical SMILES: CO[C@H]1CC=C2[C@]3(C1)N(CCCc1c3cc(OC)c(c1)OC)CC2
• InChI: InChI=1S/C20H27NO3/c1-22-16-7-6-15-8-10-21-9-4-5-14-11-18(23-2)19(24-3)12-17(14)20(15,21)13-16/h6,11-12,16H,4-5,7-10,13H2,1-3H3/t16-,20-/m0/s1
• InChIKey: VFNBFPRWBICVGZ-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,17S)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.0^1,^1^4.0^2,^7]octadeca-2,4,6,14-tetraene
• IUPAC Traditional name: (1S,17S)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.0^1,^1^4.0^2,^7]octadeca-2,4,6,14-tetraene
• Synonyms: 2,7-Dihydrohomoerysotrine

Database IDs

• CAS Number: 51095-85-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8596374
• LogD (pH = 7.4): 0.3232672
• Log P: 2.5542247
• Molar Refractivity: 96.2316 cm^3
• Polarizability: 37.170856 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil