3-(16-Butan-2-Yl-10,11,14-Trimethyl-2,5,9,12,15,18-Hexaoxo-13-Propan-2-Yl-4-Oxa-1,8,11,14,17-Pentazabicyclo[17.4.0]Tricosan-3-Yl)-2-Methylpropanoic Acid
[CAS# 79385-98-1]

Identification

• Name: 3-(16-Butan-2-Yl-10,11,14-Trimethyl-2,5,9,12,15,18-Hexaoxo-13-Propan-2-Yl-4-Oxa-1,8,11,14,17-Pentazabicyclo[17.4.0]Tricosan-3-Yl)-2-Methylpropanoic Acid
• Synonyms: 3-(13-Isopropyl-10,11,14-Trimethyl-2,5,9,12,15,18-Hexaoxo-16-Sec-Butyl-4-Oxa-1,8,11,14,17-Pentazabicyclo[17.4.0]Tricosan-3-Yl)-2-Methyl-Propanoic Acid; 3-(13-Isopropyl-10,11,14-Trimethyl-2,5,9,12,15,18-Hexaoxo-16-Sec-Butyl-4-Oxa-1,8,11,14,17-Pentazabicyclo[17.4.0]Tricosan-3-Yl)-2-Methylpropanoic Acid; 3-(13-Isopropyl-2,5,9,12,15,18-Hexaketo-10,11,14-Trimethyl-16-Sec-Butyl-4-Oxa-1,8,11,14,17-Pentazabicyclo[17.4.0]Tricosan-3-Yl)-2-Methyl-Propionic Acid
• Molecular Formula: C₃₁H₅₁N₅O₉
• Molecular Weight: 637.77
• CAS Registry Number: 79385-98-1
• 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(CC)C)=O)CCCC2)=O)C(C(=O)O)C
• InChI: 1S/C31H51N5O9/c1-9-18(4)24-29(41)35(8)25(17(2)3)30(42)34(7)20(6)26(38)32-14-13-23(37)45-22(16-19(5)31(43)44)28(40)36-15-11-10-12-21(36)27(39)33-24/h17-22,24-25H,9-16H2,1-8H3,(H,32,38)(H,33,39)(H,43,44)
• InChIKey: XTWWITLYEHFJBO-UHFFFAOYSA-N

Properties

• Density: 1.234g/cm³ (Cal.)
• Boiling point: 957.238°C at 760 mmHg (Cal.)
• Flash point: 532.719°C (Cal.)