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

• ChemBase ID: 186977
• Molecular Formular: C24H44N2O3
• Molecular Mass: 408.61776
• Monoisotopic Mass: 408.33519328
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCCN(C)C
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCN(C)C)O
• InChI: InChI=1S/C24H44N2O3/c1-4-5-8-11-21(27)16-14-20-15-17-23(28)22(20)12-9-6-7-10-13-24(29)25-18-19-26(2)3/h14,16,20-22,27H,4-13,15,17-19H2,1-3H3,(H,25,29)/b16-14+/t20-,21-,22+/m0/s1
• InChIKey: CKUCLCVBSKPSGB-CPLSZTBBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242887
• PubChem CID: 11873427

CALCULATED PROPERTIES

• Acid pKa: 15.86962
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2872776
• LogD (pH = 7.4): 3.0357718
• Log P: 4.175427
• Molar Refractivity: 121.618 cm^3
• Polarizability: 47.39018 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds