(1S,9R)-11-(3-{2,5,9-trimethyl-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: 216584
• Molecular Formular: C34H32N2O5
• Molecular Mass: 548.62828
• Monoisotopic Mass: 548.23112213
• SMILES: n12c([C@@H]3CN(C(=O)CCc4c(c5c(oc4=O)c(c4c(c(c(o4)C)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)oc(c1c1ccccc1)C
• InChI: InChI=1S/C34H32N2O5/c1-19-25(12-13-29(37)35-16-22-14-24(18-35)28-10-7-11-30(38)36(28)17-22)34(39)41-32-20(2)33-27(15-26(19)32)31(21(3)40-33)23-8-5-4-6-9-23/h4-11,15,22,24H,12-14,16-18H2,1-3H3
• InChIKey: CRAQGCAKMOITIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(3-{2,5,9-trimethyl-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-{2,5,9-trimethyl-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: 164272494
• PubChem CID: 16406867

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1199574
• LogD (pH = 7.4): 4.119966
• Log P: 4.119966
• Molar Refractivity: 159.0738 cm^3
• Polarizability: 61.937378 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