(2S)-2-[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)acetamido]-3-methylbutanoic acid

• ChemBase ID: 216559
• Molecular Formular: C24H29NO7
• Molecular Mass: 443.48956
• Monoisotopic Mass: 443.19440227
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N[C@H](C(=O)O)C(C)C)OC(CC1)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H29NO7/c1-12(2)20(22(27)28)25-18(26)11-30-17-10-16-15(8-9-24(3,4)32-16)21-19(17)13-6-5-7-14(13)23(29)31-21/h10,12,20H,5-9,11H2,1-4H3,(H,25,26)(H,27,28)/t20-/m0/s1
• InChIKey: WIOWZVGMZQFMMF-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[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)acetamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[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)acetamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164272469
• PubChem CID: 16406849

CALCULATED PROPERTIES

• Acid pKa: 3.0684266
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.75454605
• LogD (pH = 7.4): -0.3115112
• Log P: 3.1543734
• Molar Refractivity: 115.2581 cm^3
• Polarizability: 44.935863 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