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

• ChemBase ID: 193801
• 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)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCc1cccc(c1OC)OC)O
• InChI: InChI=1S/C29H45NO5/c1-4-5-8-13-24(31)19-17-22-18-20-26(32)25(22)14-9-6-7-10-16-28(33)30-21-23-12-11-15-27(34-2)29(23)35-3/h11-12,15,17,19,22,24-25,31H,4-10,13-14,16,18,20-21H2,1-3H3,(H,30,33)/b19-17+/t22-,24-,25+/m0/s1
• InChIKey: ILASLDJHOJIJQQ-GJMCBJSESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249711
• PubChem CID: 16398184

CALCULATED PROPERTIES

• Acid pKa: 15.288742
• 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: 54.964504 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