6-(3-{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}propanamido)hexanoic acid

• ChemBase ID: 198741
• Molecular Formular: C26H31NO6
• Molecular Mass: 453.52744
• Monoisotopic Mass: 453.21513772
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCCCC(=O)O)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCCCCCC(=O)O
• InChI: InChI=1S/C26H31NO6/c1-15-17(11-12-22(28)27-13-7-3-4-10-23(29)30)26(31)33-24-16(2)25-20(14-19(15)24)18-8-5-6-9-21(18)32-25/h14H,3-13H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: IOFQTOWIVPVBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-{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}propanamido)hexanoic acid
• IUPAC Traditional name: 6-(3-{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}propanamido)hexanoic acid

Database IDs

• PubChem SID: 164254651
• PubChem CID: 1753374

CALCULATED PROPERTIES

• Acid pKa: 4.4718714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1799414
• LogD (pH = 7.4): 1.4140278
• Log P: 4.245621
• Molar Refractivity: 123.911 cm^3
• Polarizability: 48.46401 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds