4,5-dimethoxy-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),3,5,12,14-pentaen-16-ol

• ChemBase ID: 127294
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: COc1cc2CCN3CC=C4C=CC(O)CC34c2cc1OC
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C32CC(O)C=CC3=CC1
• InChI: InChI=1S/C18H21NO3/c1-21-16-9-12-5-7-19-8-6-13-3-4-14(20)11-18(13,19)15(12)10-17(16)22-2/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3
• InChIKey: JEBFJSHKHYDVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-10-azatetracyclo[8.7.0.0^1,^1^3.0^2,^7]heptadeca-2(7),3,5,12,14-pentaen-16-ol
• IUPAC Traditional name: erythravine
• Synonyms: Erythravine

Database IDs

• CAS Number: 19373-79-6
• PubChem SID: 162221615
• PubChem CID: 57466063
• Wikipedia Title: Erythravine

CALCULATED PROPERTIES

• Acid pKa: 14.798483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6263475
• LogD (pH = 7.4): 0.07136407
• Log P: 1.4164227
• Molar Refractivity: 87.688 cm^3
• Polarizability: 33.17176 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true