(1S,9R)-11-(2-{3-tert-butyl-5-methyl-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: 216373
• Molecular Formular: C29H30N2O5
• Molecular Mass: 486.5589
• Monoisotopic Mass: 486.21547207
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)cc4c(c(co4)C(C)(C)C)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)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C29H30N2O5/c1-16-19-9-21-22(29(2,3)4)15-35-24(21)11-25(19)36-28(34)20(16)10-27(33)30-12-17-8-18(14-30)23-6-5-7-26(32)31(23)13-17/h5-7,9,11,15,17-18H,8,10,12-14H2,1-4H3
• InChIKey: IAGAMKNGZRIHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-{3-tert-butyl-5-methyl-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-{3-tert-butyl-5-methyl-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: 164272283
• PubChem CID: 16406738

CALCULATED PROPERTIES

• Acid pKa: 14.730221
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8602452
• LogD (pH = 7.4): 2.8602457
• Log P: 2.8602457
• Molar Refractivity: 137.8116 cm^3
• Polarizability: 52.889854 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds