2-[2-(3-{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}propanamido)acetamido]acetic acid

• ChemBase ID: 199582
• Molecular Formular: C23H24N2O7
• Molecular Mass: 440.44586
• Monoisotopic Mass: 440.15835112
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C23H24N2O7/c1-12-13(6-7-20(26)24-10-21(27)25-11-22(28)29)23(30)32-18-9-19-16(8-15(12)18)14-4-2-3-5-17(14)31-19/h8-9H,2-7,10-11H2,1H3,(H,24,26)(H,25,27)(H,28,29)
• InChIKey: GRMKNNMIRVOSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-{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}propanamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(3-{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}propanamido)acetamido]acetic acid

Database IDs

• PubChem SID: 164255492
• PubChem CID: 1803995

CALCULATED PROPERTIES

• Acid pKa: 3.7071042
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5798439
• LogD (pH = 7.4): -2.090498
• Log P: 1.212105
• Molar Refractivity: 113.0169 cm^3
• Polarizability: 44.28437 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds