(1S,9R)-11-(3-{2,3,5-trimethyl-7-oxo-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: 216335
• Molecular Formular: C28H28N2O5
• Molecular Mass: 472.53232
• Monoisotopic Mass: 472.19982201
• SMILES: n12c([C@@H]3CN(C(=O)CCc4c(c5c(oc4=O)cc4c(c(c(o4)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)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C28H28N2O5/c1-15-17(3)34-24-11-25-22(10-21(15)24)16(2)20(28(33)35-25)7-8-26(31)29-12-18-9-19(14-29)23-5-4-6-27(32)30(23)13-18/h4-6,10-11,18-19H,7-9,12-14H2,1-3H3
• InChIKey: GLJOAUXGSXNZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(3-{2,3,5-trimethyl-7-oxo-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-{2,3,5-trimethyl-7-oxofuro[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: 164272245
• PubChem CID: 16406717

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4727323
• LogD (pH = 7.4): 2.4727407
• Log P: 2.472741
• Molar Refractivity: 133.9376 cm^3
• Polarizability: 50.972794 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