21-hydroxy-16,17-dimethoxy-5,7-dioxa-13$l^{5}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-13-ylium

• ChemBase ID: 112125
• Molecular Formular: C20H18NO5+
• Molecular Mass: 352.36062
• Monoisotopic Mass: 352.11849768
• SMILES: COc1c(OC)c2c(cc1)c(O)c1c3cc4c(OCO4)cc3CC[n+]1c2
• Canonical SMILES: COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2O)cc1c(c3)OCO1
• InChI: InChI=1S/C20H17NO5/c1-23-15-4-3-12-14(20(15)24-2)9-21-6-5-11-7-16-17(26-10-25-16)8-13(11)18(21)19(12)22/h3-4,7-9H,5-6,10H2,1-2H3/p+1
• InChIKey: WPQJUYMGQNBENF-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 21-hydroxy-16,17-dimethoxy-5,7-dioxa-13$l^{5}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-13-ylium
• IUPAC Traditional name: 21-hydroxy-16,17-dimethoxy-5,7-dioxa-13$l^{5}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-13-ylium
• Synonyms: NEOOXYBERBERINE

Database IDs

• CAS Number: 5058-45-7
• PubChem SID: 162097278
• PubChem CID: 3620787

CALCULATED PROPERTIES

• Acid pKa: 5.5933805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5879611
• LogD (pH = 7.4): -1.6651937
• Log P: -1.5868776
• Molar Refractivity: 95.5042 cm^3
• Polarizability: 39.044228 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222662

MP Biomedicals Rare Chemical collection