(1S,9R)-11-(2-{2,3,5,9-tetramethyl-7-oxo-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: 216301
• Molecular Formular: C28H28N2O5
• Molecular Mass: 472.53232
• Monoisotopic Mass: 472.19982201
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)c(c4c(c(c(o4)C)C)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(c1C)C
• InChI: InChI=1S/C28H28N2O5/c1-14-17(4)34-26-16(3)27-21(9-20(14)26)15(2)22(28(33)35-27)10-25(32)29-11-18-8-19(13-29)23-6-5-7-24(31)30(23)12-18/h5-7,9,18-19H,8,10-13H2,1-4H3
• InChIKey: JYAIZFYTNTTZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-{2,3,5,9-tetramethyl-7-oxo-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-{2,3,5,9-tetramethyl-7-oxofuro[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: 164272211
• PubChem CID: 16406693

CALCULATED PROPERTIES

• Acid pKa: 14.728705
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.541593
• LogD (pH = 7.4): 2.5415936
• Log P: 2.5415936
• Molar Refractivity: 134.3778 cm^3
• Polarizability: 50.89745 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds