(1R,9S)-11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 182962
• Molecular Formular: C26H40N2O4
• Molecular Mass: 444.6068
• Monoisotopic Mass: 444.29880777
• SMILES: n12c([C@@H]3CN(C(=O)CCCCCCCCCCC4OCCOC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCCCCCCCCCC1COCCO1
• InChI: InChI=1S/C26H40N2O4/c29-25(12-8-6-4-2-1-3-5-7-10-23-20-31-14-15-32-23)27-17-21-16-22(19-27)24-11-9-13-26(30)28(24)18-21/h9,11,13,21-23H,1-8,10,12,14-20H2
• InChIKey: YGTSSYGFAYSWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164238872
• PubChem CID: 16395577

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0794437
• LogD (pH = 7.4): 3.0794568
• Log P: 3.079457
• Molar Refractivity: 127.9547 cm^3
• Polarizability: 49.023003 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds