16-oxo-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,14,17,19,21-decaen-10-yl acetate

• ChemBase ID: 192588
• Molecular Formular: C22H13NO4
• Molecular Mass: 355.34292
• Monoisotopic Mass: 355.0844579
• SMILES: n1c2c(cc(=O)c3c2cccc3)oc2c1c1c(c(c2)OC(=O)C)cccc1
• Canonical SMILES: CC(=O)Oc1cc2oc3cc(=O)c4c(c3nc2c2c1cccc2)cccc4
• InChI: InChI=1S/C22H13NO4/c1-12(24)26-18-11-20-22(16-9-5-3-7-14(16)18)23-21-15-8-4-2-6-13(15)17(25)10-19(21)27-20/h2-11H,1H3
• InChIKey: JTOGFGQBJKYLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-oxo-13-oxa-2-azapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosa-1,3(12),4,6,8,10,14,17,19,21-decaen-10-yl acetate
• IUPAC Traditional name: 16-oxo-13-oxa-2-azapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosa-1,3(12),4,6,8,10,14,17,19,21-decaen-10-yl acetate

Database IDs

• PubChem SID: 164248498
• PubChem CID: 5177394

CALCULATED PROPERTIES

• Acid pKa: 14.295947
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6090298
• LogD (pH = 7.4): 3.6090298
• Log P: 3.60903
• Molar Refractivity: 102.6807 cm^3
• Polarizability: 38.946144 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds