(2S)-2-[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: 218386
• Molecular Formular: C23H27NO7
• Molecular Mass: 429.46298
• Monoisotopic Mass: 429.17875221
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)N[C@H](C(=O)O)C)OC(CC1)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C23H27NO7/c1-12(21(26)27)24-18(25)11-29-17-10-16-15(8-9-23(2,3)31-16)20-19(17)13-6-4-5-7-14(13)22(28)30-20/h10,12H,4-9,11H2,1-3H3,(H,24,25)(H,26,27)/t12-/m0/s1
• InChIKey: LPBCXOFEYIFTLF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[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: (2S)-2-[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: 164274296
• PubChem CID: 16408354

CALCULATED PROPERTIES

• Acid pKa: 2.8884866
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.14839816
• LogD (pH = 7.4): -0.7749792
• Log P: 2.7114468
• Molar Refractivity: 110.8635 cm^3
• Polarizability: 43.104958 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds