2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate

• ChemBase ID: 186646
• Molecular Formular: C32H50N2O4
• Molecular Mass: 526.7504
• Monoisotopic Mass: 526.37705809
• SMILES: N1(C(c2cnccc2)CCCC1)CCOC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCCN1CCCCC1c1cccnc1)O
• InChI: InChI=1S/C32H50N2O4/c1-2-3-6-13-28(35)19-17-26-18-20-31(36)29(26)14-7-4-5-8-16-32(37)38-24-23-34-22-10-9-15-30(34)27-12-11-21-33-25-27/h11-12,17,19,21,25-26,28-30,35H,2-10,13-16,18,20,22-24H2,1H3/b19-17+/t26-,28-,29+,30?/m0/s1
• InChIKey: KWIUTYHGGHRBTD-GBXJGBEWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242556
• PubChem CID: 16396627

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0499487
• LogD (pH = 7.4): 5.779543
• Log P: 6.3215218
• Molar Refractivity: 153.9361 cm^3
• Polarizability: 60.436573 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds