N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(3S)-16-methoxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-14-yl]oxy}acetamide

• ChemBase ID: 213801
• Molecular Formular: C31H41NO8
• Molecular Mass: 555.65914
• Monoisotopic Mass: 555.28321728
• SMILES: C1(=O)c2c(cc(cc2CCCCCC(=O)CCC[C@@H](O1)C)OCC(=O)NCCc1cc(c(cc1)OC)OC)OC
• Canonical SMILES: COc1cc(OCC(=O)NCCc2ccc(c(c2)OC)OC)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCCCC2
• InChI: InChI=1S/C31H41NO8/c1-21-9-8-12-24(33)11-7-5-6-10-23-18-25(19-28(38-4)30(23)31(35)40-21)39-20-29(34)32-16-15-22-13-14-26(36-2)27(17-22)37-3/h13-14,17-19,21H,5-12,15-16,20H2,1-4H3,(H,32,34)/t21-/m0/s1
• InChIKey: KWWRUHJDPCAAJZ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(3S)-16-methoxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-14-yl]oxy}acetamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(3S)-16-methoxy-3-methyl-1,7-dioxo-4,5,6,8,9,10,11,12-octahydro-3H-2-benzoxacyclotetradecin-14-yl]oxy}acetamide

Database IDs

• PubChem SID: 164269711
• PubChem CID: 16405205

CALCULATED PROPERTIES

• Acid pKa: 14.542502
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.887684
• LogD (pH = 7.4): 4.887684
• Log P: 4.887684
• Molar Refractivity: 151.285 cm^3
• Polarizability: 58.860928 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds