4-(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)butanoic acid

• ChemBase ID: 201762
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCC(=O)O)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCCCC(=O)O
• InChI: InChI=1S/C24H27NO6/c1-13-15(9-10-20(26)25-11-5-8-21(27)28)24(29)31-22-14(2)23-18(12-17(13)22)16-6-3-4-7-19(16)30-23/h12H,3-11H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: WJTGLXBJEVWCPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(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)butanoic acid
• IUPAC Traditional name: 4-(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)butanoic acid

Database IDs

• PubChem SID: 164257672
• PubChem CID: 1762090

CALCULATED PROPERTIES

• Acid pKa: 4.3813076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2076166
• LogD (pH = 7.4): 0.4541338
• Log P: 3.3564837
• Molar Refractivity: 114.709 cm^3
• Polarizability: 44.78857 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