1-(2-{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}acetyl)piperidine-4-carboxylic acid

• ChemBase ID: 199504
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C24H25NO6/c1-13-16-10-18-15-4-2-3-5-19(15)30-21(18)12-20(16)31-24(29)17(13)11-22(26)25-8-6-14(7-9-25)23(27)28/h10,12,14H,2-9,11H2,1H3,(H,27,28)
• InChIKey: UWIPNKLJMRWQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{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}acetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-{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}acetyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164255414
• PubChem CID: 1803725

CALCULATED PROPERTIES

• Acid pKa: 3.8310375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0193938
• LogD (pH = 7.4): -0.55623275
• Log P: 2.691623
• Molar Refractivity: 112.8064 cm^3
• Polarizability: 44.141182 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds