6-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)hexanoic acid

• ChemBase ID: 200496
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCCCC(=O)O)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCCCCCC(=O)O
• InChI: InChI=1S/C25H29NO6/c1-14-17-12-19-16-8-5-6-9-20(16)31-24(19)15(2)23(17)32-25(30)18(14)13-21(27)26-11-7-3-4-10-22(28)29/h12H,3-11,13H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: JOSWPVGNRRIFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)hexanoic acid
• IUPAC Traditional name: 6-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)hexanoic acid

Database IDs

• PubChem SID: 164256406
• PubChem CID: 1758037

CALCULATED PROPERTIES

• Acid pKa: 4.5326757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7904491
• LogD (pH = 7.4): 1.0186784
• Log P: 3.8010523
• Molar Refractivity: 119.31 cm^3
• Polarizability: 46.6259 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds