2-[2-[(5S,6S,7R,9R,18S,19R)-19-Amino-6-(3-Carboxy-5-Hydroxy-5-Oxopentanoyl)Oxy-18-Hydroxy-5,9-Dimethylicosan-7-Yl]Oxy-2-Oxoethyl]Butanedioic Acid
[CAS 136379-60-7]

Identification

• Name: 2-[2-[(5S,6S,7R,9R,18S,19R)-19-Amino-6-(3-Carboxy-5-Hydroxy-5-Oxopentanoyl)Oxy-18-Hydroxy-5,9-Dimethylicosan-7-Yl]Oxy-2-Oxoethyl]Butanedioic Acid
• Synonyms: 2-[2-[(1R,3R,12S,13R)-13-Amino-1-[(1S,2S)-1-(3-Carboxy-5-Hydroxy-5-Oxo-Pentanoyl)Oxy-2-Methyl-Hexyl]-12-Hydroxy-3-Methyl-Tetradecoxy]-2-Oxo-Ethyl]Butanedioic Acid; 2-[2-[(1R,3R,12S,13R)-13-Amino-1-[(1S,2S)-1-(3-Carboxy-5-Hydroxy-1,5-Dioxopentoxy)-2-Methylhexyl]-12-Hydroxy-3-Methyltetradecoxy]-2-Oxoethyl]Butanedioic Acid; 2-[2-[(1R,3R,12S,13R)-13-Amino-1-[(1S,2S)-1-(3-Carboxy-5-Hydroxy-5-Keto-Pentanoyl)Oxy-2-Methyl-Hexyl]-12-Hydroxy-3-Methyl-Tetradecoxy]-2-Keto-Ethyl]Succinic Acid
• Molecular Formula: C₃₄H₅₉NO₁₃
• Molecular Weight: 689.84
• CAS Registry Number: 136379-60-7
• SMILES: [C@@H](OC(=O)CC(C(=O)O)CC(=O)O)([C@H](OC(=O)CC(C(=O)O)CC(=O)O)C[C@@H](CCCCCCCC[C@H](O)[C@H](N)C)C)[C@H](CCCC)C
• InChI: 1S/C34H59NO13/c1-5-6-14-22(3)32(48-31(42)20-25(34(45)46)18-29(39)40)27(47-30(41)19-24(33(43)44)17-28(37)38)16-21(2)13-11-9-7-8-10-12-15-26(36)23(4)35/h21-27,32,36H,5-20,35H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t21-,22+,23-,24?,25?,26+,27-,32+/m1/s1
• InChIKey: WYYKRDVIBOEORL-YCPRMCKCSA-N

Properties

• Density: 1.191g/cm³ (Cal.)
• Boiling point: 821.06°C at 760 mmHg (Cal.)
• Flash point: 450.361°C (Cal.)