1-{24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21)-octaen-23-yl}propan-2-one

• ChemBase ID: 305084
• Molecular Formular: C23H19NO5
• Molecular Mass: 389.40066
• Monoisotopic Mass: 389.12632271
• SMILES: c1c2c(c3c(c1)cc1c(c3)OCO1)N(C(c1c2ccc2c1OCO2)CC(=O)C)C
• Canonical SMILES: CC(=O)CC1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2
• InChI: InChI=1S/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3
• InChIKey: ONEHMWWDDDSJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^2,^1^0.0^4,^8.0^1^4,^2^2.0^1^7,^2^1]tetracosa-1,3,8,10,12,14(22),15,17(21)-octaen-23-yl}propan-2-one
• IUPAC Traditional name: 1-{24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^2,^1^0.0^4,^8.0^1^4,^2^2.0^1^7,^2^1]tetracosa-1,3,8,10,12,14(22),15,17(21)-octaen-23-yl}propan-2-one
• Synonyms: 8-Acetonyldihydrosanguinarine; 6-Acetonyldihydrosanguinarine

Database IDs

• CAS Number: 37687-34-6

CALCULATED PROPERTIES

• Acid pKa: 18.605188
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.819978
• LogD (pH = 7.4): 3.8200734
• Log P: 3.8200746
• Molar Refractivity: 106.1667 cm^3
• Polarizability: 43.385277 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0