2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(2-hydroxy-2-phenylethyl)propanamide

• ChemBase ID: 216983
• Molecular Formular: C31H27N3O6
• Molecular Mass: 537.56258
• Monoisotopic Mass: 537.1899856
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCC(c1ccccc1)O)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCC(c1ccccc1)O)C
• InChI: InChI=1S/C31H27N3O6/c1-17(30(36)33-16-24(35)18-7-5-4-6-8-18)40-19-9-11-23-22(15-19)20-13-14-32-27-21-10-12-25(38-2)29(39-3)26(21)31(37)34(23)28(20)27/h4-15,17,24,35H,16H2,1-3H3,(H,33,36)
• InChIKey: FENYOZUQTQYZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(2-hydroxy-2-phenylethyl)propanamide
• IUPAC Traditional name: 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(2-hydroxy-2-phenylethyl)propanamide

Database IDs

• PubChem SID: 164272893
• PubChem CID: 16407131

CALCULATED PROPERTIES

• Acid pKa: 13.629054
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.1885915
• LogD (pH = 7.4): 3.1915934
• Log P: 3.191632
• Molar Refractivity: 147.2244 cm^3
• Polarizability: 60.604885 Å^3
• Polar Surface Area: 111.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds