methyl 2-{7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}-3-(4-methoxy-3-nitrophenyl)propanoate

• ChemBase ID: 188924
• Molecular Formular: C31H46N2O8
• Molecular Mass: 574.70554
• Monoisotopic Mass: 574.32541644
• SMILES: [N+](=O)(c1c(ccc(c1)CC(C(=O)OC)NC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@H](O)CCCCC)OC)[O-]
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC(C(=O)OC)Cc1ccc(c(c1)[N+](=O)[O-])OC)O
• InChI: InChI=1S/C31H46N2O8/c1-4-5-8-11-24(34)17-15-23-16-18-28(35)25(23)12-9-6-7-10-13-30(36)32-26(31(37)41-3)20-22-14-19-29(40-2)27(21-22)33(38)39/h14-15,17,19,21,23-26,34H,4-13,16,18,20H2,1-3H3,(H,32,36)/b17-15+/t23-,24+,25+,26?/m0/s1
• InChIKey: QUHKMDJLJIBVDI-YWCGWKTISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244834
• PubChem CID: 16397213

CALCULATED PROPERTIES

• Acid pKa: 11.763914
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 5.788063
• LogD (pH = 7.4): 5.788047
• Log P: 5.7880635
• Molar Refractivity: 157.3534 cm^3
• Polarizability: 60.642498 Å^3
• Polar Surface Area: 147.75 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds