4-(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: 201450
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCC(=O)O)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCCCC(=O)O
• InChI: InChI=1S/C23H25NO6/c1-12-15-10-17-14-6-3-4-7-18(14)29-22(17)13(2)21(15)30-23(28)16(12)11-19(25)24-9-5-8-20(26)27/h10H,3-9,11H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: RANJUXTYOUZTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(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: 4-(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: 164257360
• PubChem CID: 1759981

CALCULATED PROPERTIES

• Acid pKa: 3.8173735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2264953
• LogD (pH = 7.4): -0.34240395
• Log P: 2.911915
• Molar Refractivity: 110.108 cm^3
• Polarizability: 42.95181 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