(1S,9R)-11-(3-{2,5-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: 217871
• Molecular Formular: C33H30N2O5
• Molecular Mass: 534.6017
• Monoisotopic Mass: 534.21547207
• SMILES: n12c([C@@H]3CN(C(=O)CCc4c(c5c(oc4=O)cc4c(c(c(o4)C)c4ccccc4)c5)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(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C33H30N2O5/c1-19-24(11-12-30(36)34-16-21-13-23(18-34)27-9-6-10-31(37)35(27)17-21)33(38)40-28-15-29-26(14-25(19)28)32(20(2)39-29)22-7-4-3-5-8-22/h3-10,14-15,21,23H,11-13,16-18H2,1-2H3
• InChIKey: BKZRKXGOOZMLLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(3-{2,5-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-{2,5-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: 164273781
• PubChem CID: 16407860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6065361
• LogD (pH = 7.4): 3.6065447
• Log P: 3.6065447
• Molar Refractivity: 154.0326 cm^3
• Polarizability: 60.17118 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