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)-N-methylacetamide

• ChemBase ID: 219225
• Molecular Formular: C24H29NO7S
• Molecular Mass: 475.55456
• Monoisotopic Mass: 475.16647327
• SMILES: S1(=O)(=O)CC(N(C(=O)COc2c3c(oc(=O)c4c3CCC4)c3c(c2)OC(CC3)(C)C)C)CC1
• Canonical SMILES: O=C(N(C1CCS(=O)(=O)C1)C)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H29NO7S/c1-24(2)9-7-17-18(32-24)11-19(21-15-5-4-6-16(15)23(27)31-22(17)21)30-12-20(26)25(3)14-8-10-33(28,29)13-14/h11,14H,4-10,12-13H2,1-3H3
• InChIKey: VHHFGLKRYXJOMO-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)-N-methylacetamide
• 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)-N-methylacetamide

Database IDs

• PubChem SID: 164275135
• PubChem CID: 16409139

CALCULATED PROPERTIES

• Acid pKa: 16.573572
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2238903
• LogD (pH = 7.4): 1.2238903
• Log P: 1.2238903
• Molar Refractivity: 121.1317 cm^3
• Polarizability: 47.879707 Å^3
• Polar Surface Area: 99.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds