(5E,9E,14E)-11-[(2R)-2-Amino-3-(Carboxymethylamino)-3-Oxopropyl]Sulfanyl-8,12-Dihydroxyicosa-5,9,14-Trienoic Acid
[CAS# 135819-58-8]

Identification

• Name: (5E,9E,14E)-11-[(2R)-2-Amino-3-(Carboxymethylamino)-3-Oxopropyl]Sulfanyl-8,12-Dihydroxyicosa-5,9,14-Trienoic Acid
• Synonyms: (5E,9E,14E)-11-[(2R)-2-Amino-3-(Carboxymethylamino)-3-Oxo-Propyl]Sulfanyl-8,12-Dihydroxy-Icosa-5,9,14-Trienoic Acid; (5E,9E,14E)-11-[[(2R)-2-Amino-3-(Carboxymethylamino)-3-Oxopropyl]Thio]-8,12-Dihydroxyicosa-5,9,14-Trienoic Acid; 2-[[(2R)-2-Amino-3-[[(2E,6E)-4,11-Dihydroxy-1-[(E)-1-Hydroxynon-3-Enyl]-11-Keto-Undeca-2,6-Dienyl]Thio]Propanoyl]Amino]Acetic Acid
• Molecular Formula: C₂₅H₄₂N₂O₇S
• Molecular Weight: 514.68
• CAS Registry Number: 135819-58-8
• SMILES: [C@H](N)(CSC(C(O)C\C=C\CCCCC)\C=C\C(O)C\C=C\CCCC(=O)O)C(=O)NCC(=O)O
• InChI: 1S/C25H42N2O7S/c1-2-3-4-5-6-10-13-21(29)22(35-18-20(26)25(34)27-17-24(32)33)16-15-19(28)12-9-7-8-11-14-23(30)31/h6-7,9-10,15-16,19-22,28-29H,2-5,8,11-14,17-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/b9-7+,10-6+,16-15+/t19?,20-,21?,22?/m0/s1
• InChIKey: BIWALBLSFARGON-GHTRGEPCSA-N

Properties

• Density: 1.193g/cm³ (Cal.)
• Boiling point: 809.613°C at 760 mmHg (Cal.)
• Flash point: 443.438°C (Cal.)