(1S,9R)-11-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 217097
• Molecular Formular: C26H28N2O5
• Molecular Mass: 448.51092
• Monoisotopic Mass: 448.19982201
• SMILES: n12c([C@@H]3CN(C(=O)C(Oc4c(c5oc(=O)c(c(c5cc4)C)C)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C26H28N2O5/c1-14-15(2)26(31)33-24-16(3)22(9-8-20(14)24)32-17(4)25(30)27-11-18-10-19(13-27)21-6-5-7-23(29)28(21)12-18/h5-9,17-19H,10-13H2,1-4H3
• InChIKey: OCMDUTAXPFPIQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164273007
• PubChem CID: 16407224

CALCULATED PROPERTIES

• Acid pKa: 17.282974
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4342368
• LogD (pH = 7.4): 2.4342368
• Log P: 2.4342368
• Molar Refractivity: 126.1211 cm^3
• Polarizability: 47.368736 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds