(1R,9S)-11-{[6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4-oxo-4H-chromen-8-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 190746
• Molecular Formular: C32H32N4O4
• Molecular Mass: 536.62088
• Monoisotopic Mass: 536.24235552
• SMILES: c1(c2c(=O)c3c(c(c(c(c3)CC)O)CN3C[C@H]4c5n(c(=O)ccc5)C[C@H](C4)C3)oc2C)nc2c(n1C)cccc2
• Canonical SMILES: CCc1cc2c(c(c1O)CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)oc(c(c2=O)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C32H32N4O4/c1-4-20-13-22-30(39)28(32-33-24-8-5-6-9-26(24)34(32)3)18(2)40-31(22)23(29(20)38)17-35-14-19-12-21(16-35)25-10-7-11-27(37)36(25)15-19/h5-11,13,19,21,38H,4,12,14-17H2,1-3H3/t19-,21+/m0/s1
• InChIKey: KDSAZIRPLGEFTR-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246656
• PubChem CID: 1277954

CALCULATED PROPERTIES

• Acid pKa: 5.527539
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2901137
• LogD (pH = 7.4): 2.5722008
• Log P: 2.5782654
• Molar Refractivity: 157.2444 cm^3
• Polarizability: 59.56686 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds