6-(2-{7-methyl-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: 201324
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCCCCC(=O)O
• InChI: InChI=1S/C24H27NO6/c1-14-16-11-18-15-7-4-5-8-19(15)30-21(18)13-20(16)31-24(29)17(14)12-22(26)25-10-6-2-3-9-23(27)28/h11,13H,2-10,12H2,1H3,(H,25,26)(H,27,28)
• InChIKey: CTJIOMJOOLLAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-{7-methyl-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-{7-methyl-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: 164257234
• PubChem CID: 1759596

CALCULATED PROPERTIES

• Acid pKa: 4.5326753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2770276
• LogD (pH = 7.4): 0.505257
• Log P: 3.2876308
• Molar Refractivity: 114.2688 cm^3
• Polarizability: 44.862774 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