4-(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)butanoic acid

• ChemBase ID: 200321
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCCC(=O)O
• InChI: InChI=1S/C22H23NO6/c1-12-14-9-16-13-5-2-3-6-17(13)28-19(16)11-18(14)29-22(27)15(12)10-20(24)23-8-4-7-21(25)26/h9,11H,2-8,10H2,1H3,(H,23,24)(H,25,26)
• InChIKey: SUBAKMGAOLONKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(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)butanoic acid
• IUPAC Traditional name: 4-(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)butanoic acid

Database IDs

• PubChem SID: 164256231
• PubChem CID: 1757562

CALCULATED PROPERTIES

• Acid pKa: 3.8150954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7108741
• LogD (pH = 7.4): -0.85689265
• Log P: 2.3984935
• Molar Refractivity: 105.0668 cm^3
• Polarizability: 41.18973 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds