(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]-4-methylpentanoic acid

• ChemBase ID: 216703
• Molecular Formular: C25H31NO7
• Molecular Mass: 457.51614
• Monoisotopic Mass: 457.21005234
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N[C@H](C(=O)O)CC(C)C)OC(CC1)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C25H31NO7/c1-13(2)10-17(23(28)29)26-20(27)12-31-19-11-18-16(8-9-25(3,4)33-18)22-21(19)14-6-5-7-15(14)24(30)32-22/h11,13,17H,5-10,12H2,1-4H3,(H,26,27)(H,28,29)/t17-/m0/s1
• InChIKey: AHKXUIPLLFMHCE-KRWDZBQOSA-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]-4-methylpentanoic 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]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164272613
• PubChem CID: 16406940

CALCULATED PROPERTIES

• Acid pKa: 3.1544237
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2010019
• LogD (pH = 7.4): 0.0678665
• Log P: 3.5209882
• Molar Refractivity: 119.9361 cm^3
• Polarizability: 46.767826 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds