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

• ChemBase ID: 216648
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: n12c([C@@H]3CN(C(=O)CCc4c(=O)oc5c(c4C)ccc(c5C)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C25H26N2O5/c1-14-18-6-8-21(28)15(2)24(18)32-25(31)19(14)7-9-22(29)26-11-16-10-17(13-26)20-4-3-5-23(30)27(20)12-16/h3-6,8,16-17,28H,7,9-13H2,1-2H3
• InChIKey: CXOCPHOCIPYECK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272558
• PubChem CID: 16406906

CALCULATED PROPERTIES

• Acid pKa: 8.221923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8096639
• LogD (pH = 7.4): 1.7499175
• Log P: 1.8104907
• Molar Refractivity: 121.9277 cm^3
• Polarizability: 45.461773 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds