(2R)-2-[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)acetamido]-2-phenylacetic acid

• ChemBase ID: 217300
• Molecular Formular: C28H29NO7
• Molecular Mass: 491.53236
• Monoisotopic Mass: 491.19440227
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)N[C@@H](C(=O)O)c2ccccc2)OC(CC1)(C)C
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C(=O)O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C28H29NO7/c1-28(2)13-12-19-20(36-28)14-21(23-17-10-6-7-11-18(17)27(33)35-25(19)23)34-15-22(30)29-24(26(31)32)16-8-4-3-5-9-16/h3-5,8-9,14,24H,6-7,10-13,15H2,1-2H3,(H,29,30)(H,31,32)/t24-/m1/s1
• InChIKey: GPRGZKWZKZFCDI-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[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)acetamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[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)acetamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164273210
• PubChem CID: 16407380

CALCULATED PROPERTIES

• Acid pKa: 3.0060859
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6220855
• LogD (pH = 7.4): 0.6052413
• Log P: 4.079112
• Molar Refractivity: 130.7275 cm^3
• Polarizability: 50.805565 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