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

• ChemBase ID: 214257
• Molecular Formular: C29H35NO8
• Molecular Mass: 525.5901
• Monoisotopic Mass: 525.23626709
• SMILES: C1(=O)c2c(cc(cc2CCCCCC(=O)CCC[C@@H](O1)C)OC)OCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: COc1cc(OCC(=O)Nc2ccc3c(c2)OCCO3)c2c(c1)CCCCCC(=O)CCC[C@@H](OC2=O)C
• InChI: InChI=1S/C29H35NO8/c1-19-7-6-10-22(31)9-5-3-4-8-20-15-23(34-2)17-26(28(20)29(33)38-19)37-18-27(32)30-21-11-12-24-25(16-21)36-14-13-35-24/h11-12,15-17,19H,3-10,13-14,18H2,1-2H3,(H,30,32)/t19-/m0/s1
• InChIKey: PBHOUYWLCCQYKT-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270167
• PubChem CID: 16405316

CALCULATED PROPERTIES

• Acid pKa: 12.604825
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.720593
• LogD (pH = 7.4): 4.7205906
• Log P: 4.720593
• Molar Refractivity: 141.5068 cm^3
• Polarizability: 54.458244 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds