(1S,9R)-11-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216639
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: n12c([C@@H]3CN(C(=O)C(Oc4c(c5oc(=O)c6c(c5cc4)CCCC6)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C28H30N2O5/c1-16-24(11-10-21-20-6-3-4-7-22(20)28(33)35-26(16)21)34-17(2)27(32)29-13-18-12-19(15-29)23-8-5-9-25(31)30(23)14-18/h5,8-11,17-19H,3-4,6-7,12-15H2,1-2H3
• InChIKey: LTDGKTSOPNVHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272549
• PubChem CID: 16406899

CALCULATED PROPERTIES

• Acid pKa: 17.282974
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8596482
• LogD (pH = 7.4): 2.8596482
• Log P: 2.8596482
• Molar Refractivity: 133.5209 cm^3
• Polarizability: 50.32124 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds