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

• ChemBase ID: 189251
• Molecular Formular: C24H41NO6
• Molecular Mass: 439.58544
• Monoisotopic Mass: 439.29338804
• SMILES: [C@@H](C(=O)OC)(NC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@H](O)CCCCC)CO
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](C(=O)OC)CO)O
• InChI: InChI=1S/C24H41NO6/c1-3-4-7-10-19(27)15-13-18-14-16-22(28)20(18)11-8-5-6-9-12-23(29)25-21(17-26)24(30)31-2/h13,15,18-21,26-27H,3-12,14,16-17H2,1-2H3,(H,25,29)/b15-13+/t18-,19+,20+,21?/m0/s1
• InChIKey: XDFZRFBIZJREOQ-RYAKIANXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245161
• PubChem CID: 16397286

CALCULATED PROPERTIES

• Acid pKa: 11.98589
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.3025138
• LogD (pH = 7.4): 3.3025043
• Log P: 3.3025143
• Molar Refractivity: 120.4902 cm^3
• Polarizability: 47.273575 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds