1-{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(19),15,17-octaen-20-yl}propan-2-one

• ChemBase ID: 305095
• Molecular Formular: C24H23NO5
• Molecular Mass: 405.44312
• Monoisotopic Mass: 405.15762284
• SMILES: c1c2c(c3c(c1)cc1c(c3)OCO1)N(C(c1c2ccc(c1OC)OC)CC(=O)C)C
• Canonical SMILES: COc1c(OC)ccc2c1C(CC(=O)C)N(C)c1c2ccc2c1cc1OCOc1c2
• InChI: InChI=1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3
• InChIKey: VGTQLFWIJIABSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{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(19),15,17-octaen-20-yl}propan-2-one
• IUPAC Traditional name: 1-{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(19),15,17-octaen-20-yl}propan-2-one
• Synonyms: 8-Acetonyldihydrochelerythrine; 6-Acetonyldihydrochelerythrine

Database IDs

• CAS Number: 22864-92-2

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 18.63328
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8813903
• LogD (pH = 7.4): 3.8814974
• Log P: 3.8814986
• Molar Refractivity: 113.3262 cm^3
• Polarizability: 45.96637 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Apperance: Yellow powder