N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-methylheptanamide

• ChemBase ID: 201039
• Molecular Formular: C29H43NO6
• Molecular Mass: 501.65482
• Monoisotopic Mass: 501.3090381
• SMILES: C(=O)(c1cc(c(cc1)O)O)CN(C(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@H](O)CCCCC)C
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N(CC(=O)c1ccc(c(c1)O)O)C)O
• InChI: InChI=1S/C29H43NO6/c1-3-4-7-10-23(31)16-13-21-14-17-25(32)24(21)11-8-5-6-9-12-29(36)30(2)20-28(35)22-15-18-26(33)27(34)19-22/h13,15-16,18-19,21,23-24,31,33-34H,3-12,14,17,20H2,1-2H3/b16-13+/t21-,23+,24+/m0/s1
• InChIKey: WVKXNPYQOLWCSH-HKXNZMCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-methylheptanamide
• IUPAC Traditional name: N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-methylheptanamide

Database IDs

• PubChem SID: 164256949
• PubChem CID: 16399774

CALCULATED PROPERTIES

• Acid pKa: 7.850018
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 5.0036287
• LogD (pH = 7.4): 4.874809
• Log P: 5.0055504
• Molar Refractivity: 142.3591 cm^3
• Polarizability: 54.882904 Å^3
• Polar Surface Area: 115.14 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds