2-(3-{7-methyl-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: 201358
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C24H27NO6/c1-3-6-18(23(27)28)25-22(26)10-9-14-13(2)16-11-17-15-7-4-5-8-19(15)30-21(17)12-20(16)31-24(14)29/h11-12,18H,3-10H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: SMWYRHCFQKNEBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{7-methyl-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-{7-methyl-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: 164257268
• PubChem CID: 3773325

CALCULATED PROPERTIES

• Acid pKa: 3.518976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8797832
• LogD (pH = 7.4): 0.48360118
• Log P: 3.8532436
• Molar Refractivity: 113.8323 cm^3
• Polarizability: 44.862843 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