2-Methyl-3-[10,11,14-Trimethyl-2,5,9,12,15,18-Hexaoxo-13,16-Di(Propan-2-Yl)-4-Oxa-1,8,11,14,17-Pentazabicyclo[17.3.0]Docosan-3-Yl]Propanoic Acid
[CAS# 79385-97-0]

Identification

• Name: 2-Methyl-3-[10,11,14-Trimethyl-2,5,9,12,15,18-Hexaoxo-13,16-Di(Propan-2-Yl)-4-Oxa-1,8,11,14,17-Pentazabicyclo[17.3.0]Docosan-3-Yl]Propanoic Acid
• Synonyms: 3-(13,16-Diisopropyl-10,11,14-Trimethyl-2,5,9,12,15,18-Hexaoxo-4-Oxa-1,8,11,14,17-Pentazabicyclo[17.3.0]Docosan-3-Yl)-2-Methyl-Propanoic Acid; 3-(13,16-Diisopropyl-10,11,14-Trimethyl-2,5,9,12,15,18-Hexaoxo-4-Oxa-1,8,11,14,17-Pentazabicyclo[17.3.0]Docosan-3-Yl)-2-Methylpropanoic Acid; 3-(13,16-Diisopropyl-2,5,9,12,15,18-Hexaketo-10,11,14-Trimethyl-4-Oxa-1,8,11,14,17-Pentazabicyclo[17.3.0]Docosan-3-Yl)-2-Methyl-Propionic Acid
• Molecular Formula: C₂₉H₄₇N₅O₉
• Molecular Weight: 609.72
• CAS Registry Number: 79385-97-0
• SMILES: C(C1C(N2C(C(NC(C(N(C(C(N(C(C(NCCC(=O)O1)=O)C)C)=O)C(C)C)C)=O)C(C)C)=O)CCC2)=O)C(C(=O)O)C
• InChI: 1S/C29H47N5O9/c1-15(2)22-27(39)33(8)23(16(3)4)28(40)32(7)18(6)24(36)30-12-11-21(35)43-20(14-17(5)29(41)42)26(38)34-13-9-10-19(34)25(37)31-22/h15-20,22-23H,9-14H2,1-8H3,(H,30,36)(H,31,37)(H,41,42)
• InChIKey: PQDFKLRXDHJLPB-UHFFFAOYSA-N

Properties

• Density: 1.257g/cm³ (Cal.)
• Boiling point: 950.725°C at 760 mmHg (Cal.)
• Flash point: 528.779°C (Cal.)