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

• ChemBase ID: 218267
• Molecular Formular: C23H22N2O6
• Molecular Mass: 422.43058
• Monoisotopic Mass: 422.14778643
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(=O)oc5c(c4C)ccc(c5O)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C23H22N2O6/c1-12-15-5-6-18(26)21(29)22(15)31-23(30)16(12)8-20(28)24-9-13-7-14(11-24)17-3-2-4-19(27)25(17)10-13/h2-6,13-14,26,29H,7-11H2,1H3
• InChIKey: BOQVKKOXJFFZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274177
• PubChem CID: 16408241

CALCULATED PROPERTIES

• Acid pKa: 7.976759
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1974986
• LogD (pH = 7.4): 1.0976453
• Log P: 1.1989354
• Molar Refractivity: 114.2664 cm^3
• Polarizability: 42.502728 Å^3
• Polar Surface Area: 107.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds