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-(1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase ID: 219661
• Molecular Formular: C23H27NO7S
• Molecular Mass: 461.52798
• Monoisotopic Mass: 461.15082321
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NC2CS(=O)(=O)CC2)OC(CC1)(C)C
• Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C23H27NO7S/c1-23(2)8-6-16-17(31-23)10-18(20-14-4-3-5-15(14)22(26)30-21(16)20)29-11-19(25)24-13-7-9-32(27,28)12-13/h10,13H,3-9,11-12H2,1-2H3,(H,24,25)
• InChIKey: ADDXWOZXUPWGTB-UHFFFAOYSA-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-(1,1-dioxo-1λ^6-thiolan-3-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-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide

Database IDs

• PubChem SID: 164275571
• PubChem CID: 16409552

CALCULATED PROPERTIES

• Acid pKa: 13.425878
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0002142
• LogD (pH = 7.4): 1.0002139
• Log P: 1.0002142
• Molar Refractivity: 116.235 cm^3
• Polarizability: 46.04911 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds