(1S,8R,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6,12,14-pentaen-8-ol

• ChemBase ID: 304924
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: c1(c(cc2c(c1)[C@H](CN1[C@@]32C[C@H](C=CC3=CC1)OC)O)OC)OC
• Canonical SMILES: CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OC)c(cc1[C@H](C3)O)OC
• InChI: InChI=1S/C19H23NO4/c1-22-13-5-4-12-6-7-20-11-16(21)14-8-17(23-2)18(24-3)9-15(14)19(12,20)10-13/h4-6,8-9,13,16,21H,7,10-11H2,1-3H3/t13-,16-,19-/m0/s1
• InChIKey: QWWCVLZNFFVFTR-AXHNFQJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,8R,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.0^1,^1^3.0^2,^7]heptadeca-2,4,6,12,14-pentaen-8-ol
• IUPAC Traditional name: (1S,8R,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.0^1,^1^3.0^2,^7]heptadeca-2,4,6,12,14-pentaen-8-ol
• Synonyms: a stereoisomer of erythrartine !?; Erythrartine

Database IDs

• CAS Number: 51666-26-3

CALCULATED PROPERTIES

• Acid pKa: 13.988007
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.751478
• LogD (pH = 7.4): -0.0038591968
• Log P: 1.1405531
• Molar Refractivity: 93.6467 cm^3
• Polarizability: 35.78009 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.5