14,15,16-trimethoxy-18-oxa-10-azatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),2,7,9(17),10,12,14-heptaen-5-ol

• ChemBase ID: 127237
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: O(c1c2c3c(C4=CCC(CC=C(O4)c3ncc2)O)c(OC)c1OC)C
• Canonical SMILES: COc1c2C3=CCC(O)CC=C(O3)c3c2c(c(c1OC)OC)ccn3
• InChI: InChI=1S/C19H19NO5/c1-22-17-11-8-9-20-16-13-7-5-10(21)4-6-12(25-13)15(14(11)16)18(23-2)19(17)24-3/h6-10,21H,4-5H2,1-3H3
• InChIKey: LRIBDPPXLMPCHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14,15,16-trimethoxy-18-oxa-10-azatetracyclo[7.7.1.1^2,^8.0^1^3,^1^7]octadeca-1(16),2,7,9(17),10,12,14-heptaen-5-ol
• IUPAC Traditional name: 14,15,16-trimethoxy-18-oxa-10-azatetracyclo[7.7.1.1^2,^8.0^1^3,^1^7]octadeca-1(16),2,7,9(17),10,12,14-heptaen-5-ol
• Synonyms: Eletefine

Database IDs

• PubChem SID: 162221558
• PubChem CID: 10664930
• Chemspider ID: 8840283
• Wikipedia Title: Eletefine

CALCULATED PROPERTIES

• Acid pKa: 15.140796
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0904477
• LogD (pH = 7.4): 1.0926682
• Log P: 1.0926965
• Molar Refractivity: 94.8313 cm^3
• Polarizability: 36.89074 Å^3
• Polar Surface Area: 70.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: red waxy solid