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-methoxyethyl)acetamide

• ChemBase ID: 216866
• Molecular Formular: C25H23N3O6
• Molecular Mass: 461.46662
• Monoisotopic Mass: 461.15868547
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCOC)ccn4)ccc(c3OC)OC
• Canonical SMILES: COCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C25H23N3O6/c1-31-11-10-26-20(29)13-34-14-4-6-18-17(12-14)15-8-9-27-22-16-5-7-19(32-2)24(33-3)21(16)25(30)28(18)23(15)22/h4-9,12H,10-11,13H2,1-3H3,(H,26,29)
• InChIKey: ULDKLWHHZDBLEP-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-methoxyethyl)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-(2-methoxyethyl)acetamide

Database IDs

• PubChem SID: 164272776
• PubChem CID: 16407046

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.4786907
• LogD (pH = 7.4): 1.4817154
• Log P: 1.4817542
• Molar Refractivity: 123.1989 cm^3
• Polarizability: 51.0703 Å^3
• Polar Surface Area: 100.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.869498
• H Acceptors: 7

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds