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

• ChemBase ID: 189403
• Molecular Formular: C33H50N2O7
• Molecular Mass: 586.7593
• Monoisotopic Mass: 586.36180195
• SMILES: [N+](=O)(c1ccc(COC(=O)C(NC(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCCC)CC(C)C)cc1)[O-]
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC(C(=O)OCc1ccc(cc1)[N+](=O)[O-])CC(C)C)O
• InChI: InChI=1S/C33H50N2O7/c1-4-5-8-11-28(36)20-16-26-17-21-31(37)29(26)12-9-6-7-10-13-32(38)34-30(22-24(2)3)33(39)42-23-25-14-18-27(19-15-25)35(40)41/h14-16,18-20,24,26,28-30,36H,4-13,17,21-23H2,1-3H3,(H,34,38)/b20-16+/t26-,28-,29+,30?/m0/s1
• InChIKey: AKLVTOVHAXAATO-WIXYUSRTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245313
• PubChem CID: 16397316

CALCULATED PROPERTIES

• Acid pKa: 12.023815
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 7.267991
• LogD (pH = 7.4): 7.2679825
• Log P: 7.2679915
• Molar Refractivity: 164.5574 cm^3
• Polarizability: 63.6133 Å^3
• Polar Surface Area: 138.52 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds