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)butanoic acid

• ChemBase ID: 201818
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C23H25NO6/c1-3-17(22(26)27)24-21(25)9-8-13-12(2)15-10-16-14-6-4-5-7-18(14)29-20(16)11-19(15)30-23(13)28/h10-11,17H,3-9H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: WVCRJIXAIPQALC-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)butanoic 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)butanoic acid

Database IDs

• PubChem SID: 164257728
• PubChem CID: 3830118

CALCULATED PROPERTIES

• Acid pKa: 3.4404721
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3598075
• LogD (pH = 7.4): 0.01633847
• Log P: 3.408675
• Molar Refractivity: 109.2313 cm^3
• Polarizability: 43.025936 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds