(1S,9R)-11-(3-{5-methyl-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: 217541
• Molecular Formular: C32H28N2O5
• Molecular Mass: 520.57512
• Monoisotopic Mass: 520.19982201
• SMILES: n12c([C@@H]3CN(C(=O)CCc4c(c5c(oc4=O)cc4c(c(co4)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)occ1c1ccccc1
• InChI: InChI=1S/C32H28N2O5/c1-19-23(10-11-30(35)33-15-20-12-22(17-33)27-8-5-9-31(36)34(27)16-20)32(37)39-29-14-28-25(13-24(19)29)26(18-38-28)21-6-3-2-4-7-21/h2-9,13-14,18,20,22H,10-12,15-17H2,1H3
• InChIKey: DVPVMSXVKTVDKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(3-{5-methyl-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-{5-methyl-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: 164273451
• PubChem CID: 16407546

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4069748
• LogD (pH = 7.4): 3.4069834
• Log P: 3.4069834
• Molar Refractivity: 148.8829 cm^3
• Polarizability: 58.40758 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