N-(2H-1,3-benzodioxol-5-ylmethyl)-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide

• ChemBase ID: 186841
• Molecular Formular: C28H41NO5
• Molecular Mass: 471.62884
• Monoisotopic Mass: 471.29847342
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C28H41NO5/c1-2-3-6-9-23(30)15-13-22-14-16-25(31)24(22)10-7-4-5-8-11-28(32)29-19-21-12-17-26-27(18-21)34-20-33-26/h12-13,15,17-18,22-24,30H,2-11,14,16,19-20H2,1H3,(H,29,32)/b15-13+/t22-,23-,24+/m0/s1
• InChIKey: XHAKOHYMDHWIIT-LGPLUUNKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242751
• PubChem CID: 16396674

CALCULATED PROPERTIES

• Acid pKa: 15.1286125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.504489
• LogD (pH = 7.4): 5.504489
• Log P: 5.504489
• Molar Refractivity: 133.9784 cm^3
• Polarizability: 52.39202 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds