(5E,9E,14E)-11-[(2R)-2-[[(2S)-2-Amino-5-Hydroxy-5-Oxopentanoyl]Amino]-3-(Carboxymethylamino)-3-Oxopropyl]Sulfanyl-8,12-Dihydroxyicosa-5,9,14-Trienoic Acid
[CAS# 127128-05-6]

Identification

• Name: (5E,9E,14E)-11-[(2R)-2-[[(2S)-2-Amino-5-Hydroxy-5-Oxopentanoyl]Amino]-3-(Carboxymethylamino)-3-Oxopropyl]Sulfanyl-8,12-Dihydroxyicosa-5,9,14-Trienoic Acid
• Synonyms: (5E,9E,14E)-11-[(2R)-2-[[(2S)-2-Amino-5-Hydroxy-5-Oxo-Pentanoyl]Amino]-3-(Carboxymethylamino)-3-Oxo-Propyl]Sulfanyl-8,12-Dihydroxy-Icosa-5,9,14-Trienoic Acid; (5E,9E,14E)-11-[[(2R)-2-[[(2S)-2-Amino-5-Hydroxy-1,5-Dioxopentyl]Amino]-3-(Carboxymethylamino)-3-Oxopropyl]Thio]-8,12-Dihydroxyicosa-5,9,14-Trienoic Acid; (5E,9E,14E)-11-[[(2R)-2-[[(2S)-2-Amino-5-Hydroxy-5-Keto-Pentanoyl]Amino]-3-(Carboxymethylamino)-3-Keto-Propyl]Thio]-8,12-Dihydroxy-Icosa-5,9,14-Trienoic Acid
• Molecular Formula: C₃₀H₄₉N₃O₁₀S
• Molecular Weight: 643.79
• CAS Registry Number: 127128-05-6
• SMILES: [C@@H](NC(=O)[C@@H](N)CCC(=O)O)(C(=O)NCC(=O)O)CSC(C(O)C\C=C\CCCCC)\C=C\C(O)C\C=C\CCCC(=O)O
• InChI: 1S/C30H49N3O10S/c1-2-3-4-5-6-10-13-24(35)25(17-15-21(34)12-9-7-8-11-14-26(36)37)44-20-23(30(43)32-19-28(40)41)33-29(42)22(31)16-18-27(38)39/h6-7,9-10,15,17,21-25,34-35H,2-5,8,11-14,16,18-20,31H2,1H3,(H,32,43)(H,33,42)(H,36,37)(H,38,39)(H,40,41)/b9-7+,10-6+,17-15+/t21?,22-,23-,24?,25?/m0/s1
• InChIKey: KIKDKMOYZRBMLH-MLXZFANPSA-N

Properties

• Density: 1.25g/cm³ (Cal.)
• Boiling point: 997.706°C at 760 mmHg (Cal.)
• Flash point: 557.193°C (Cal.)