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)acetamide

• ChemBase ID: 217191
• Molecular Formular: C30H25N3O6
• Molecular Mass: 523.536
• Monoisotopic Mass: 523.17433554
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCC(c1ccccc1)O)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C30H25N3O6/c1-37-24-11-9-20-26(29(24)38-2)30(36)33-22-10-8-18(14-21(22)19-12-13-31-27(20)28(19)33)39-16-25(35)32-15-23(34)17-6-4-3-5-7-17/h3-14,23,34H,15-16H2,1-2H3,(H,32,35)
• InChIKey: HCRRAXJMDBRXCS-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)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-hydroxy-2-phenylethyl)acetamide

Database IDs

• PubChem SID: 164273101
• PubChem CID: 16407298

CALCULATED PROPERTIES

• Acid pKa: 13.685353
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.6198044
• LogD (pH = 7.4): 2.622829
• Log P: 2.6228678
• Molar Refractivity: 142.7305 cm^3
• Polarizability: 58.760303 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