(1S,9R)-11-(3-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216989
• Molecular Formular: C33H30N2O5
• Molecular Mass: 534.6017
• Monoisotopic Mass: 534.21547207
• SMILES: n12c([C@@H]3CN(C(=O)CCc4c(c5c(oc4=O)c(c4c(c(co4)c4ccccc4)c5)C)C)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)cc1c(c2C)occ1c1ccccc1
• InChI: InChI=1S/C33H30N2O5/c1-19-24(11-12-29(36)34-15-21-13-23(17-34)28-9-6-10-30(37)35(28)16-21)33(38)40-32-20(2)31-26(14-25(19)32)27(18-39-31)22-7-4-3-5-8-22/h3-10,14,18,21,23H,11-13,15-17H2,1-2H3
• InChIKey: WBFODTMGDIEMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(3-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(3-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272899
• PubChem CID: 16407136

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9203963
• LogD (pH = 7.4): 3.9204047
• Log P: 3.920405
• Molar Refractivity: 153.9241 cm^3
• Polarizability: 60.173763 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds