N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide

• ChemBase ID: 187198
• Molecular Formular: C35H55NO4
• Molecular Mass: 553.8155
• Monoisotopic Mass: 553.41310925
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CCNC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCC1(CCOC(C1)(C)C)c1ccccc1)O
• InChI: InChI=1S/C35H55NO4/c1-4-5-9-16-30(37)21-19-28-20-22-32(38)31(28)17-12-6-7-13-18-33(39)36-25-23-35(29-14-10-8-11-15-29)24-26-40-34(2,3)27-35/h8,10-11,14-15,19,21,28,30-31,37H,4-7,9,12-13,16-18,20,22-27H2,1-3H3,(H,36,39)/b21-19+/t28-,30-,31+,35?/m0/s1
• InChIKey: YNENVNHLULARPT-JPYBZWHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide
• IUPAC Traditional name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide

Database IDs

• PubChem SID: 164243108
• PubChem CID: 16396762

CALCULATED PROPERTIES

• Acid pKa: 15.912818
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.0761857
• LogD (pH = 7.4): 7.076187
• Log P: 7.076187
• Molar Refractivity: 165.1975 cm^3
• Polarizability: 64.63947 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds