(2S)-1-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 216227
• Molecular Formular: C24H27NO7
• Molecular Mass: 441.47368
• Monoisotopic Mass: 441.17875221
• SMILES: c12c(oc(=O)c3c1CCC3)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)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H27NO7/c1-24(2)9-8-15-17(32-24)11-18(20-13-5-3-6-14(13)23(29)31-21(15)20)30-12-19(26)25-10-4-7-16(25)22(27)28/h11,16H,3-10,12H2,1-2H3,(H,27,28)/t16-/m0/s1
• InChIKey: RPAMUZAJCQTBKA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164272137
• PubChem CID: 16406647

CALCULATED PROPERTIES

• Acid pKa: 2.9725807
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.052043896
• LogD (pH = 7.4): -0.9382137
• Log P: 2.5395436
• Molar Refractivity: 113.9516 cm^3
• Polarizability: 44.221176 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