4-(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: 198800
• 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)NCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCCC(=O)O
• InChI: InChI=1S/C23H25NO6/c1-13-14(8-9-21(25)24-10-4-7-22(26)27)23(28)30-19-12-20-17(11-16(13)19)15-5-2-3-6-18(15)29-20/h11-12H,2-10H2,1H3,(H,24,25)(H,26,27)
• InChIKey: NLXJNOYRHKAESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(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: 4-(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: 164254710
• PubChem CID: 1802773

CALCULATED PROPERTIES

• Acid pKa: 4.3813076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6941953
• LogD (pH = 7.4): -0.05928758
• Log P: 2.8430622
• Molar Refractivity: 109.6678 cm^3
• Polarizability: 43.025936 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