11-acetyl-14,15-dimethoxy-4,7-dimethyl-3-oxa-11-azatetracyclo[8.7.0.02,6.012,17]heptadeca-1,4,6,8,10,12,14,16-octaen-11-ium perchlorate

• ChemBase ID: 192560
• Molecular Formular: C21H20ClNO8
• Molecular Mass: 449.8384
• Monoisotopic Mass: 449.08774429
• SMILES: [n+]1(c2c(c3c(cc(o3)C)c(cc2)C)c2c1cc(c(c2)OC)OC)C(=O)C.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.COc1cc2[n+](C(=O)C)c3c(c2cc1OC)c1oc(cc1c(cc3)C)C
• InChI: InChI=1S/C21H20NO4.ClHO4/c1-11-6-7-16-20(21-14(11)8-12(2)26-21)15-9-18(24-4)19(25-5)10-17(15)22(16)13(3)23;2-1(3,4)5/h6-10H,1-5H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: LVVKWNKUYBPLHL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-acetyl-14,15-dimethoxy-4,7-dimethyl-3-oxa-11-azatetracyclo[8.7.0.0^2,^6.0^1^2,^1^7]heptadeca-1,4,6,8,10,12,14,16-octaen-11-ium perchlorate
• IUPAC Traditional name: 11-acetyl-14,15-dimethoxy-4,7-dimethyl-3-oxa-11-azatetracyclo[8.7.0.0^2,^6.0^1^2,^1^7]heptadeca-1,4,6,8,10,12,14,16-octaen-11-ium perchlorate

Database IDs

• PubChem SID: 164248470
• PubChem CID: 15307516

CALCULATED PROPERTIES

• Acid pKa: 12.589513
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.82834345
• LogD (pH = 7.4): -0.8283462
• Log P: -0.8283434
• Molar Refractivity: 99.0439 cm^3
• Polarizability: 41.4752 Å^3
• Polar Surface Area: 52.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: ClO4-
• Classification: Rare Derivatives of Natural Compounds