2-[2-(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)acetamido]acetic acid

• ChemBase ID: 199037
• Molecular Formular: C22H22N2O7
• Molecular Mass: 426.41928
• Monoisotopic Mass: 426.14270105
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C22H22N2O7/c1-11-13-6-15-12-4-2-3-5-16(12)30-18(15)8-17(13)31-22(29)14(11)7-19(25)23-9-20(26)24-10-21(27)28/h6,8H,2-5,7,9-10H2,1H3,(H,23,25)(H,24,26)(H,27,28)
• InChIKey: DWIYZXQGUNINNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(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)acetamido]acetic acid
• IUPAC Traditional name: [2-(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)acetamido]acetic acid

Database IDs

• PubChem SID: 164254947
• PubChem CID: 1754077

CALCULATED PROPERTIES

• Acid pKa: 3.5949342
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1327085
• LogD (pH = 7.4): -2.5772693
• Log P: 0.7675364
• Molar Refractivity: 108.4159 cm^3
• Polarizability: 42.45301 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds