10-ethyl-14-methyl-3-(4-methyl-5-oxooxolan-2-yl)-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadeca-1(16),2-dien-13-one

• ChemBase ID: 304838
• Molecular Formular: C22H29NO4
• Molecular Mass: 371.46996
• Monoisotopic Mass: 371.20965841
• SMILES: C1CCn2c3C(C1)C(C1C(c3cc2C2OC(=O)C(C2)C)C(C(=O)O1)C)CC
• Canonical SMILES: CCC1C2OC(=O)C(C2c2c3C1CCCCn3c(c2)C1CC(C(=O)O1)C)C
• InChI: InChI=1S/C22H29NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h10-14,17-18,20H,4-9H2,1-3H3
• InChIKey: RFGMIDHPFYCJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-ethyl-14-methyl-3-(4-methyl-5-oxooxolan-2-yl)-12-oxa-4-azatetracyclo[7.6.1.0^4,^1^6.0^1^1,^1^5]hexadeca-1(16),2-dien-13-one
• IUPAC Traditional name: 10-ethyl-14-methyl-3-(4-methyl-5-oxooxolan-2-yl)-12-oxa-4-azatetracyclo[7.6.1.0^4,^1^6.0^1^1,^1^5]hexadeca-1(16),2-dien-13-one

Database IDs

• CAS Number: 106861-40-9?

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8168442
• LogD (pH = 7.4): 3.8168442
• Log P: 3.8168442
• Molar Refractivity: 100.7165 cm^3
• Polarizability: 39.72193 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder