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

• ChemBase ID: 186563
• Molecular Formular: C24H43NO3
• Molecular Mass: 393.60312
• Monoisotopic Mass: 393.32429424
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCC(C)C
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCC(C)C)O
• InChI: InChI=1S/C24H43NO3/c1-4-5-8-11-21(26)16-14-20-15-17-23(27)22(20)12-9-6-7-10-13-24(28)25-18-19(2)3/h14,16,19-22,26H,4-13,15,17-18H2,1-3H3,(H,25,28)/b16-14+/t20-,21-,22+/m0/s1
• InChIKey: RAOWACRBWYUOIY-CPLSZTBBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242473
• PubChem CID: 11873343

CALCULATED PROPERTIES

• Acid pKa: 15.913038
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.4010825
• LogD (pH = 7.4): 5.401086
• Log P: 5.401086
• Molar Refractivity: 117.3431 cm^3
• Polarizability: 45.86422 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds