(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]propanoic acid

• ChemBase ID: 216384
• Molecular Formular: C22H25NO7
• Molecular Mass: 415.4364
• Monoisotopic Mass: 415.16310215
• SMILES: c12c(oc(=O)c3c1CCC3)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)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C22H25NO7/c1-11(20(25)26)23-17(24)10-28-16-9-15-14(7-8-22(2,3)30-15)19-18(16)12-5-4-6-13(12)21(27)29-19/h9,11H,4-8,10H2,1-3H3,(H,23,24)(H,25,26)/t11-/m0/s1
• InChIKey: KCEPQUNGBKBVEH-NSHDSACASA-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]propanoic 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]propanoic acid

Database IDs

• PubChem SID: 164272294
• PubChem CID: 8016064

CALCULATED PROPERTIES

• Acid pKa: 2.8884819
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.29617476
• LogD (pH = 7.4): -1.2195485
• Log P: 2.2668781
• Molar Refractivity: 106.2625 cm^3
• Polarizability: 41.275227 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