2-(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: 199666
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CCCC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C25H29NO6/c1-4-5-9-19(24(28)29)26-21(27)12-17-13(2)16-11-18-15-8-6-7-10-20(15)31-23(18)14(3)22(16)32-25(17)30/h11,19H,4-10,12H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: NZBFASZBZHVYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(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: 2-(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: 164255576
• PubChem CID: 3798163

CALCULATED PROPERTIES

• Acid pKa: 3.5697837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4421685
• LogD (pH = 7.4): 1.0133176
• Log P: 4.366665
• Molar Refractivity: 118.8735 cm^3
• Polarizability: 46.6259 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds