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-(3,4-dimethoxyphenyl)ethyl]acetamide

• ChemBase ID: 217254
• Molecular Formular: C32H29N3O7
• Molecular Mass: 567.58856
• Monoisotopic Mass: 567.20055028
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCc1cc(c(cc1)OC)OC)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)COc2ccc3c(c2)c2ccnc4c2n3c(=O)c2c4ccc(c2OC)OC)ccc1OC
• InChI: InChI=1S/C32H29N3O7/c1-38-24-9-5-18(15-26(24)40-3)11-13-33-27(36)17-42-19-6-8-23-22(16-19)20-12-14-34-29-21-7-10-25(39-2)31(41-4)28(21)32(37)35(23)30(20)29/h5-10,12,14-16H,11,13,17H2,1-4H3,(H,33,36)
• InChIKey: JEXCQZBHRIODQP-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-(3,4-dimethoxyphenyl)ethyl]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-(3,4-dimethoxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164273164
• PubChem CID: 16407342

CALCULATED PROPERTIES

• Acid pKa: 14.844428
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.223458
• LogD (pH = 7.4): 3.2264826
• Log P: 3.2265215
• Molar Refractivity: 154.4494 cm^3
• Polarizability: 63.171436 Å^3
• Polar Surface Area: 110.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds