N-[(3,5-dimethoxyphenyl)methyl]-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide

• ChemBase ID: 188881
• Molecular Formular: C29H45NO5
• Molecular Mass: 487.6713
• Monoisotopic Mass: 487.32977355
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCc1cc(cc(c1)OC)OC
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCc1cc(OC)cc(c1)OC)O
• InChI: InChI=1S/C29H45NO5/c1-4-5-8-11-24(31)16-14-23-15-17-28(32)27(23)12-9-6-7-10-13-29(33)30-21-22-18-25(34-2)20-26(19-22)35-3/h14,16,18-20,23-24,27,31H,4-13,15,17,21H2,1-3H3,(H,30,33)/b16-14+/t23-,24-,27+/m0/s1
• InChIKey: IWCHEZORHAJMBW-OWWJDKLPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244791
• PubChem CID: 16397202

CALCULATED PROPERTIES

• Acid pKa: 15.2807255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.5659127
• LogD (pH = 7.4): 5.565913
• Log P: 5.565913
• Molar Refractivity: 141.1379 cm^3
• Polarizability: 54.96278 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds