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)pentanoic acid

• ChemBase ID: 201559
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CCC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C25H29NO6/c1-4-7-19(24(28)29)26-21(27)11-10-15-13(2)17-12-18-16-8-5-6-9-20(16)31-23(18)14(3)22(17)32-25(15)30/h12,19H,4-11H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: RYDDGFRUBWPPQT-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)pentanoic 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)pentanoic acid

Database IDs

• PubChem SID: 164257469
• PubChem CID: 3751995

CALCULATED PROPERTIES

• Acid pKa: 3.5360146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.409605
• LogD (pH = 7.4): 1.0023398
• Log P: 4.366665
• Molar Refractivity: 118.8735 cm^3
• Polarizability: 46.625973 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds