(1S,9R)-11-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216906
• Molecular Formular: C24H26N2O6
• Molecular Mass: 438.47304
• Monoisotopic Mass: 438.17908656
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5c(C(=O)CC(O5)(C)C)c(c4)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C24H26N2O6/c1-24(2)9-19(28)23-18(27)7-16(8-20(23)32-24)31-13-22(30)25-10-14-6-15(12-25)17-4-3-5-21(29)26(17)11-14/h3-5,7-8,14-15,27H,6,9-13H2,1-2H3
• InChIKey: HAESEPFMXRAYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272816
• PubChem CID: 16407073

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 9.876396
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2288785
• LogD (pH = 7.4): 1.2274606
• Log P: 1.2288966
• Molar Refractivity: 118.5005 cm^3
• Polarizability: 44.56802 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds