2-(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: 198719
• Molecular Formular: C26H31NO6
• Molecular Mass: 453.52744
• Monoisotopic Mass: 453.21513772
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CCCC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C26H31NO6/c1-4-5-9-20(25(29)30)27-22(28)12-11-16-14(2)18-13-19-17-8-6-7-10-21(17)32-24(19)15(3)23(18)33-26(16)31/h13,20H,4-12H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: BDYIBNLTWCWDBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(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: 2-(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: 164254629
• PubChem CID: 3317679

CALCULATED PROPERTIES

• Acid pKa: 3.6068158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.922421
• LogD (pH = 7.4): 1.470574
• Log P: 4.8112335
• Molar Refractivity: 123.4745 cm^3
• Polarizability: 48.46401 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds