(2S,3R)-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-methylpentanoic acid

• ChemBase ID: 216454
• 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)[C@@H](CC)C)OC(CC1)(C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C25H31NO7/c1-5-13(2)21(23(28)29)26-19(27)12-31-18-11-17-16(9-10-25(3,4)33-17)22-20(18)14-7-6-8-15(14)24(30)32-22/h11,13,21H,5-10,12H2,1-4H3,(H,26,27)(H,28,29)/t13-,21+/m1/s1
• InChIKey: WWWHAORSCIZWGJ-ASSNKEHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-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-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-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-methylpentanoic acid

Database IDs

• PubChem SID: 164272364
• PubChem CID: 16406784

CALCULATED PROPERTIES

• Acid pKa: 3.1507254
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.275502
• LogD (pH = 7.4): 0.14522596
• Log P: 3.598942
• Molar Refractivity: 119.8591 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