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-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase ID: 217334
• Molecular Formular: C28H29N3O6
• Molecular Mass: 503.54636
• Monoisotopic Mass: 503.20563566
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCOC(C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCCCOC(C)C
• InChI: InChI=1S/C28H29N3O6/c1-16(2)36-13-5-11-29-23(32)15-37-17-6-8-21-20(14-17)18-10-12-30-25-19-7-9-22(34-3)27(35-4)24(19)28(33)31(21)26(18)25/h6-10,12,14,16H,5,11,13,15H2,1-4H3,(H,29,32)
• InChIKey: XRSCKXFEABZQID-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-[3-(propan-2-yloxy)propyl]acetamide
• 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-(3-isopropoxypropyl)acetamide

Database IDs

• PubChem SID: 164273244
• PubChem CID: 16407395

CALCULATED PROPERTIES

• Acid pKa: 15.096739
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.3120334
• LogD (pH = 7.4): 2.3150582
• Log P: 2.3150969
• Molar Refractivity: 137.2317 cm^3
• Polarizability: 56.601692 Å^3
• Polar Surface Area: 100.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds