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)butanoic acid

• ChemBase ID: 200331
• 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)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C22H23NO6/c1-3-16(21(25)26)23-20(24)9-14-11(2)13-8-15-12-6-4-5-7-17(12)28-19(15)10-18(13)29-22(14)27/h8,10,16H,3-7,9H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: LJUQQAQFWQGEAX-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)butanoic 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)butanoic acid

Database IDs

• PubChem SID: 164256241
• PubChem CID: 3327050

CALCULATED PROPERTIES

• Acid pKa: 3.41
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88609445
• LogD (pH = 7.4): -0.4362608
• Log P: 2.9641063
• Molar Refractivity: 104.6303 cm^3
• Polarizability: 41.18973 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