(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-phenylpropanoic acid

• ChemBase ID: 216328
• Molecular Formular: C28H29NO7
• Molecular Mass: 491.53236
• Monoisotopic Mass: 491.19440227
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N[C@H](C(=O)O)Cc2ccccc2)OC(CC1)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C28H29NO7/c1-28(2)12-11-19-21(36-28)14-22(24-17-9-6-10-18(17)27(33)35-25(19)24)34-15-23(30)29-20(26(31)32)13-16-7-4-3-5-8-16/h3-5,7-8,14,20H,6,9-13,15H2,1-2H3,(H,29,30)(H,31,32)/t20-/m0/s1
• InChIKey: MDMPBTBVDNWSRE-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-phenylpropanoic 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-phenylpropanoic acid

Database IDs

• PubChem SID: 164272238
• PubChem CID: 16406711

CALCULATED PROPERTIES

• Acid pKa: 3.1698627
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6176534
• LogD (pH = 7.4): 0.47260848
• Log P: 3.9232044
• Molar Refractivity: 130.8815 cm^3
• Polarizability: 50.809288 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