N-[(10S)-14-[(2-ethoxyphenyl)amino]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase ID: 214367
• Molecular Formular: C29H32N2O6
• Molecular Mass: 504.57418
• Monoisotopic Mass: 504.22603675
• SMILES: c12c(cc(=O)c(Nc3c(OCC)cccc3)cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCOc1ccccc1Nc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C29H32N2O6/c1-6-37-25-10-8-7-9-23(25)31-22-14-12-19-20(16-24(22)33)21(30-17(2)32)13-11-18-15-26(34-3)28(35-4)29(36-5)27(18)19/h7-10,12,14-16,21H,6,11,13H2,1-5H3,(H,30,32)(H,31,33)/t21-/m0/s1
• InChIKey: SITLFYODCLWFKA-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[(2-ethoxyphenyl)amino]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC Traditional name: N-[(10S)-14-[(2-ethoxyphenyl)amino]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

Database IDs

• PubChem SID: 164270277
• PubChem CID: 16405344

CALCULATED PROPERTIES

• Acid pKa: 14.64394
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.9825985
• LogD (pH = 7.4): 2.9825997
• Log P: 2.9825997
• Molar Refractivity: 145.8267 cm^3
• Polarizability: 54.248444 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds