(1S,9R)-11-[2-(5,7-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: 217417
• Molecular Formular: C23H22N2O6
• Molecular Mass: 422.43058
• Monoisotopic Mass: 422.14778643
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)cc(cc5O)O)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(=O)c(c2C)CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H22N2O6/c1-12-16(23(30)31-19-7-15(26)6-18(27)22(12)19)8-21(29)24-9-13-5-14(11-24)17-3-2-4-20(28)25(17)10-13/h2-4,6-7,13-14,26-27H,5,8-11H2,1H3
• InChIKey: MRHGRUMYGYKQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-(5,7-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-(5,7-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: 164273327
• PubChem CID: 16407456

CALCULATED PROPERTIES

• Acid pKa: 7.3986764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.54351944
• LogD (pH = 7.4): 0.24078861
• Log P: 0.54893535
• Molar Refractivity: 114.2664 cm^3
• Polarizability: 42.501137 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