methyl (2S)-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]propanoate

• ChemBase ID: 224921
• Molecular Formular: C24H29NO7
• Molecular Mass: 443.48956
• Monoisotopic Mass: 443.19440227
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)N[C@H](C(=O)OC)C)OC(CC1)(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2)C
• InChI: InChI=1S/C24H29NO7/c1-13(22(27)29-4)25-19(26)12-30-18-11-17-16(9-10-24(2,3)32-17)21-20(18)14-7-5-6-8-15(14)23(28)31-21/h11,13H,5-10,12H2,1-4H3,(H,25,26)/t13-/m0/s1
• InChIKey: LXCVYDMTGZUZFO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-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]propanoate
• IUPAC Traditional name: methyl (2S)-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]propanoate

Database IDs

• PubChem SID: 164280831
• PubChem CID: 52905466

CALCULATED PROPERTIES

• Acid pKa: 11.79583
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8573406
• LogD (pH = 7.4): 2.8573253
• Log P: 2.8573408
• Molar Refractivity: 115.6326 cm^3
• Polarizability: 45.180553 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds