ethyl (2S)-2-{7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 188931
• Molecular Formular: C31H47NO6
• Molecular Mass: 529.70798
• Monoisotopic Mass: 529.34033823
• SMILES: [C@H](C(=O)OCC)(NC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@H](O)CCCCC)Cc1ccc(cc1)O
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](C(=O)OCC)Cc1ccc(cc1)O)O
• InChI: InChI=1S/C31H47NO6/c1-3-5-8-11-25(33)20-16-24-17-21-29(35)27(24)12-9-6-7-10-13-30(36)32-28(31(37)38-4-2)22-23-14-18-26(34)19-15-23/h14-16,18-20,24-25,27-28,33-34H,3-13,17,21-22H2,1-2H3,(H,32,36)/b20-16+/t24-,25+,27+,28-/m0/s1
• InChIKey: PYXYXXHGCVOTCE-DGDGKWEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-{7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: ethyl (2S)-2-{7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}-3-(4-hydroxyphenyl)propanoate

Database IDs

• PubChem SID: 164244841
• PubChem CID: 16397214

CALCULATED PROPERTIES

• Acid pKa: 9.503199
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 6.05895
• LogD (pH = 7.4): 6.0556026
• Log P: 6.0589933
• Molar Refractivity: 150.295 cm^3
• Polarizability: 58.668705 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds