ethyl (1S,9R)-10-ethyl-11-methyl-9-(2-oxo-2H-chromen-3-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate

• ChemBase ID: 200158
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: [C@]12(c3c(=O)oc4c(c3)cccc4)N(C(=C([C@@H](C2)c2c(O1)cccc2)C(=O)OCC)C)CC
• Canonical SMILES: CCOC(=O)C1=C(C)N(CC)[C@@]2(C[C@H]1c1ccccc1O2)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H25NO5/c1-4-27-16(3)23(25(29)30-5-2)19-15-26(27,32-22-13-9-7-11-18(19)22)20-14-17-10-6-8-12-21(17)31-24(20)28/h6-14,19H,4-5,15H2,1-3H3/t19-,26+/m0/s1
• InChIKey: JDIQAODXQMUJOO-AFMDSPMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1S,9R)-10-ethyl-11-methyl-9-(2-oxo-2H-chromen-3-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6,11-tetraene-12-carboxylate
• IUPAC Traditional name: ethyl (1S,9R)-10-ethyl-11-methyl-9-(2-oxochromen-3-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6,11-tetraene-12-carboxylate

Database IDs

• PubChem SID: 164256068
• PubChem CID: 1805245

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2744703
• LogD (pH = 7.4): 4.4890246
• Log P: 4.4925776
• Molar Refractivity: 121.8203 cm^3
• Polarizability: 46.425568 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds