17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one

• ChemBase ID: 306015
• Molecular Formular: C21H17NO5
• Molecular Mass: 363.36338
• Monoisotopic Mass: 363.11067265
• SMILES: c1c(c(c2c(c1)c1c(n(c2=O)C)c2c(cc1)cc1c(c2)OCO1)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2
• InChI: InChI=1S/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3
• InChIKey: IHTXRYTWDARUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
• IUPAC Traditional name: oxychelerythrine
• Synonyms: Oxychelerythrine

Database IDs

• CAS Number: 28342-33-8

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.900544
• LogD (pH = 7.4): 2.900544
• Log P: 2.900544
• Molar Refractivity: 98.9291 cm^3
• Polarizability: 40.411285 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder