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

• ChemBase ID: 189091
• Molecular Formular: C30H44N2O8
• Molecular Mass: 560.67896
• Monoisotopic Mass: 560.30976638
• 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)O)[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-])O)O
• InChI: InChI=1S/C30H44N2O8/c1-3-4-7-10-23(33)16-14-22-15-18-27(34)24(22)11-8-5-6-9-12-29(36)31-25(30(37)40-2)19-21-13-17-28(35)26(20-21)32(38)39/h13-14,16-17,20,22-25,33,35H,3-12,15,18-19H2,1-2H3,(H,31,36)/b16-14+/t22-,23+,24+,25?/m0/s1
• InChIKey: XYWWMPMLCMSXER-GEBAZHDRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245001
• PubChem CID: 16397248

CALCULATED PROPERTIES

• Acid pKa: 6.39443
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 5.590563
• LogD (pH = 7.4): 4.634959
• Log P: 5.6421695
• Molar Refractivity: 152.8711 cm^3
• Polarizability: 58.737656 Å^3
• Polar Surface Area: 158.75 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds