17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1,3,8,10,12,14,16,18-octaene

• ChemBase ID: 305857
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: c1c(c(c2c(c1)c1c(N(C2)C)c2c(cc1)cc1c(c2)OCO1)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1CN(C)c1c2ccc2c1cc1OCOc1c2
• InChI: InChI=1S/C21H19NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-9H,10-11H2,1-3H3
• InChIKey: ALZAZMCIBRHMFF-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-1,3,8,10,12,14,16,18-octaene
• IUPAC Traditional 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-1,3,8,10,12,14,16,18-octaene
• Synonyms: Dihydrochelerythrine

Database IDs

• CAS Number: 6880-91-7

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.776848
• LogD (pH = 7.4): 3.7771068
• Log P: 3.77711
• Molar Refractivity: 99.3209 cm^3
• Polarizability: 40.38766 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 96.0