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-[4-(2-hydroxyethyl)phenyl]propanamide

• ChemBase ID: 217344
• Molecular Formular: C31H27N3O6
• Molecular Mass: 537.56258
• Monoisotopic Mass: 537.1899856
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)Nc1ccc(cc1)CCO)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)C
• InChI: InChI=1S/C31H27N3O6/c1-17(30(36)33-19-6-4-18(5-7-19)13-15-35)40-20-8-10-24-23(16-20)21-12-14-32-27-22-9-11-25(38-2)29(39-3)26(22)31(37)34(24)28(21)27/h4-12,14,16-17,35H,13,15H2,1-3H3,(H,33,36)
• InChIKey: ADHNHQJJAZZXGA-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-[4-(2-hydroxyethyl)phenyl]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-[4-(2-hydroxyethyl)phenyl]propanamide

Database IDs

• PubChem SID: 164273254
• PubChem CID: 16407403

CALCULATED PROPERTIES

• Acid pKa: 12.876723
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.6333332
• LogD (pH = 7.4): 3.636334
• Log P: 3.6363738
• Molar Refractivity: 149.7786 cm^3
• Polarizability: 60.516373 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