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

• ChemBase ID: 187565
• Molecular Formular: C30H45NO5
• Molecular Mass: 499.682
• Monoisotopic Mass: 499.32977355
• SMILES: C(C(=O)OC)(NC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC)Cc1ccccc1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC(C(=O)OC)Cc1ccccc1)O
• InChI: InChI=1S/C30H45NO5/c1-3-4-8-15-25(32)20-18-24-19-21-28(33)26(24)16-11-5-6-12-17-29(34)31-27(30(35)36-2)22-23-13-9-7-10-14-23/h7,9-10,13-14,18,20,24-27,32H,3-6,8,11-12,15-17,19,21-22H2,1-2H3,(H,31,34)/b20-18+/t24-,25-,26+,27?/m0/s1
• InChIKey: NVOWDIQCHAOGBU-XNRGSIPISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243475
• PubChem CID: 16396856

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.00575
• LogD (pH = 7.4): 6.005747
• Log P: 6.0057507
• Molar Refractivity: 143.5655 cm^3
• Polarizability: 56.22043 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false
• Acid pKa: 12.420621

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds