N-benzyl-N-(2,2-dimethyloxan-4-yl)-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide

• ChemBase ID: 189453
• Molecular Formular: C34H53NO4
• Molecular Mass: 539.78892
• Monoisotopic Mass: 539.39745918
• SMILES: N(C1CC(OCC1)(C)C)(C(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC)Cc1ccccc1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N(C1CCOC(C1)(C)C)Cc1ccccc1)O
• InChI: InChI=1S/C34H53NO4/c1-4-5-9-16-30(36)21-19-28-20-22-32(37)31(28)17-12-6-7-13-18-33(38)35(26-27-14-10-8-11-15-27)29-23-24-39-34(2,3)25-29/h8,10-11,14-15,19,21,28-31,36H,4-7,9,12-13,16-18,20,22-26H2,1-3H3/b21-19+/t28-,29?,30-,31+/m0/s1
• InChIKey: GEZWAZVTFWZPFQ-QZUDWUCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-(2,2-dimethyloxan-4-yl)-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide
• IUPAC Traditional name: N-benzyl-N-(2,2-dimethyloxan-4-yl)-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide

Database IDs

• PubChem SID: 164245363
• PubChem CID: 16397328

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.763264
• LogD (pH = 7.4): 6.7632694
• Log P: 6.7632694
• Molar Refractivity: 160.6407 cm^3
• Polarizability: 62.794247 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds