(1R,13R,15S,18R)-4,5,18-trimethoxy-14-oxa-11-azapentacyclo[9.8.0.01,15.02,7.013,15]nonadeca-2,4,6,16-tetraene

• ChemBase ID: 304996
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: c1(c(cc2c(c1)CCCN1[C@@]32C[C@H](C=C[C@]23[C@@H](C1)O2)OC)OC)OC
• Canonical SMILES: CO[C@H]1C=C[C@@]23[C@]4(C1)N(CCCc1c4cc(OC)c(c1)OC)C[C@H]3O2
• InChI: InChI=1S/C20H25NO4/c1-22-14-6-7-20-18(25-20)12-21-8-4-5-13-9-16(23-2)17(24-3)10-15(13)19(20,21)11-14/h6-7,9-10,14,18H,4-5,8,11-12H2,1-3H3/t14-,18+,19+,20+/m0/s1
• InChIKey: JCKPCZAYDZJZIL-NDSDBLNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,13R,15S,18R)-4,5,18-trimethoxy-14-oxa-11-azapentacyclo[9.8.0.0^1,^1^5.0^2,^7.0^1^3,^1^5]nonadeca-2,4,6,16-tetraene
• IUPAC Traditional name: (1R,13R,15S,18R)-4,5,18-trimethoxy-14-oxa-11-azapentacyclo[9.8.0.0^1,^1^5.0^2,^7.0^1^3,^1^5]nonadeca-2,4,6,16-tetraene
• Synonyms: 3-Epiwilsonine

Database IDs

• CAS Number: 39024-15-2

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4759197
• LogD (pH = 7.4): 1.2981563
• Log P: 2.1490126
• Molar Refractivity: 95.2617 cm^3
• Polarizability: 37.139046 Å^3
• Polar Surface Area: 43.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil