2-[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)acetamido]acetic acid

• ChemBase ID: 199780
• Molecular Formular: C23H24N2O7
• Molecular Mass: 440.44586
• Monoisotopic Mass: 440.15835112
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)NCC(=O)O)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C23H24N2O7/c1-11-14-7-16-13-5-3-4-6-17(13)31-22(16)12(2)21(14)32-23(30)15(11)8-18(26)24-9-19(27)25-10-20(28)29/h7H,3-6,8-10H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)
• InChIKey: DNLVUNXHSTZTNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255690
• PubChem CID: 1756191

CALCULATED PROPERTIES

• Acid pKa: 3.5949345
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6192872
• LogD (pH = 7.4): -2.0638468
• Log P: 1.2809578
• Molar Refractivity: 113.4571 cm^3
• Polarizability: 44.21147 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