(2S)-1-[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)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 217043
• Molecular Formular: C25H29NO7
• Molecular Mass: 455.50026
• Monoisotopic Mass: 455.19440227
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)N2[C@H](C(=O)O)CCC2)OC(CC1)(C)C
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C25H29NO7/c1-25(2)10-9-16-18(33-25)12-19(31-13-20(27)26-11-5-8-17(26)23(28)29)21-14-6-3-4-7-15(14)24(30)32-22(16)21/h12,17H,3-11,13H2,1-2H3,(H,28,29)/t17-/m0/s1
• InChIKey: LOANKDLVQKMYIN-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[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)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[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)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164272953
• PubChem CID: 16407181

CALCULATED PROPERTIES

• Acid pKa: 2.9725852
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.49661657
• LogD (pH = 7.4): -0.4936445
• Log P: 2.9841123
• Molar Refractivity: 118.5526 cm^3
• Polarizability: 46.052006 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds