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

• ChemBase ID: 216416
• Molecular Formular: C33H30N2O5
• Molecular Mass: 534.6017
• Monoisotopic Mass: 534.21547207
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(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)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C33H30N2O5/c1-18-24-13-26-30(22-8-5-4-6-9-22)20(3)39-32(26)19(2)31(24)40-33(38)25(18)14-29(37)34-15-21-12-23(17-34)27-10-7-11-28(36)35(27)16-21/h4-11,13,21,23H,12,14-17H2,1-3H3
• InChIKey: PUBAKARHYPBAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272326
• PubChem CID: 16406761

CALCULATED PROPERTIES

• Acid pKa: 14.728573
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.675397
• LogD (pH = 7.4): 3.6753974
• Log P: 3.6753974
• Molar Refractivity: 154.4728 cm^3
• Polarizability: 60.093052 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds