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)butanoic acid

• ChemBase ID: 198828
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C23H25NO6/c1-4-17(22(26)27)24-19(25)10-15-11(2)14-9-16-13-7-5-6-8-18(13)29-21(16)12(3)20(14)30-23(15)28/h9,17H,4-8,10H2,1-3H3,(H,24,25)(H,26,27)
• InChIKey: YASBAMVISYUCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC 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)butanoic 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)butanoic acid

Database IDs

• PubChem SID: 164254738
• PubChem CID: 3677203

CALCULATED PROPERTIES

• Acid pKa: 3.4246233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4135145
• LogD (pH = 7.4): 0.08096787
• Log P: 3.4775276
• Molar Refractivity: 109.6715 cm^3
• Polarizability: 42.95181 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