ethyl 2-{7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}acetate

• ChemBase ID: 188859
• Molecular Formular: C24H41NO5
• Molecular Mass: 423.58604
• Monoisotopic Mass: 423.29847342
• SMILES: C(=C\[C@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCC(=O)OCC
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCC(=O)OCC)O
• InChI: InChI=1S/C24H41NO5/c1-3-5-8-11-20(26)16-14-19-15-17-22(27)21(19)12-9-6-7-10-13-23(28)25-18-24(29)30-4-2/h14,16,19-21,26H,3-13,15,17-18H2,1-2H3,(H,25,28)/b16-14+/t19-,20+,21+/m0/s1
• InChIKey: LNTDXQBTXGZQAB-JMTYIHSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}acetate
• IUPAC Traditional name: ethyl 2-{7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}acetate

Database IDs

• PubChem SID: 164244769
• PubChem CID: 11873906

CALCULATED PROPERTIES

• Acid pKa: 12.6445465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.137468
• LogD (pH = 7.4): 4.1374655
• Log P: 4.137468
• Molar Refractivity: 119.2012 cm^3
• Polarizability: 46.635036 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds