(1S,9R)-11-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanoyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 217046
• Molecular Formular: C26H28N2O5
• Molecular Mass: 448.51092
• Monoisotopic Mass: 448.19982201
• SMILES: n12c([C@@H]3CN(C(=O)C(Oc4c5c(c(c(=O)oc5cc(c4)C)C)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1cc(OC(C(=O)N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C26H28N2O5/c1-14-8-21(24-15(2)16(3)26(31)33-22(24)9-14)32-17(4)25(30)27-11-18-10-19(13-27)20-6-5-7-23(29)28(20)12-18/h5-9,17-19H,10-13H2,1-4H3
• InChIKey: PTWGDMBYDPBAFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-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-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]propanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272956
• PubChem CID: 16407183

CALCULATED PROPERTIES

• Acid pKa: 17.28239
• 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: 47.3688 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