(1R,9S)-11-(2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecine-12-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 190527
• Molecular Formular: C24H28N2O6
• Molecular Mass: 440.48892
• Monoisotopic Mass: 440.19473663
• SMILES: n12c([C@@H]3CN(C(=O)c4cc5c(OCCOCCOCCO5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccc2c(c1)OCCOCCOCCO2
• InChI: InChI=1S/C24H28N2O6/c27-23-3-1-2-20-19-12-17(15-26(20)23)14-25(16-19)24(28)18-4-5-21-22(13-18)32-11-9-30-7-6-29-8-10-31-21/h1-5,13,17,19H,6-12,14-16H2
• InChIKey: GXFSNEMEHSFARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-(2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecine-12-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-(2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecine-12-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164246437
• PubChem CID: 1745516

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6034404
• LogD (pH = 7.4): 0.6034446
• Log P: 0.60344464
• Molar Refractivity: 120.2091 cm^3
• Polarizability: 45.071808 Å^3
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds