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)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide

• ChemBase ID: 219245
• Molecular Formular: C24H31NO6S
• Molecular Mass: 461.57104
• Monoisotopic Mass: 461.18720872
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N[C@@H](CCSC)CO)OC(CC1)(C)C
• Canonical SMILES: CSCC[C@H](NC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)CO
• InChI: InChI=1S/C24H31NO6S/c1-24(2)9-7-17-18(31-24)11-19(29-13-20(27)25-14(12-26)8-10-32-3)21-15-5-4-6-16(15)23(28)30-22(17)21/h11,14,26H,4-10,12-13H2,1-3H3,(H,25,27)/t14-/m0/s1
• InChIKey: IZHLEOGUQQYZBH-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide
• IUPAC Traditional name: 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)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide

Database IDs

• PubChem SID: 164275155
• PubChem CID: 16409160

CALCULATED PROPERTIES

• Polarizability: 48.065693 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.378373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.598032
• LogD (pH = 7.4): 2.5980315
• Log P: 2.598032
• Molar Refractivity: 123.4838 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds