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)-2-phenylacetic acid

• ChemBase ID: 201237
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C26H23NO6/c1-14-17-11-19-16-9-5-6-10-20(16)32-22(19)13-21(17)33-26(31)18(14)12-23(28)27-24(25(29)30)15-7-3-2-4-8-15/h2-4,7-8,11,13,24H,5-6,9-10,12H2,1H3,(H,27,28)(H,29,30)
• InChIKey: BCCCYWOTXDTSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC 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)-2-phenylacetic acid
• IUPAC Traditional name: (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)(phenyl)acetic acid

Database IDs

• PubChem SID: 164257147
• PubChem CID: 3550612

CALCULATED PROPERTIES

• Acid pKa: 3.3731024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6959752
• LogD (pH = 7.4): 0.39968714
• Log P: 3.8092492
• Molar Refractivity: 119.9703 cm^3
• Polarizability: 47.07678 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds