3-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 217477
• Molecular Formular: C23H27NO7
• Molecular Mass: 429.46298
• Monoisotopic Mass: 429.17875221
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NCCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2)NCCC(=O)O
• InChI: InChI=1S/C23H27NO7/c1-23(2)9-7-15-16(31-23)11-17(29-12-18(25)24-10-8-19(26)27)20-13-5-3-4-6-14(13)22(28)30-21(15)20/h11H,3-10,12H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: BLZSRZSJBIUDCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164273387
• PubChem CID: 16407501

CALCULATED PROPERTIES

• Acid pKa: 3.500871
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.38885796
• LogD (pH = 7.4): -0.9954299
• Log P: 2.3796952
• Molar Refractivity: 111.069 cm^3
• Polarizability: 43.104958 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds