Coenzyme A-S-Octadecanoate
[CAS# 362-66-3]

Identification

• Name: Coenzyme A-S-Octadecanoate
• Synonyms: S-[2-[3-[[4-[[[5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] Octadecanethioate; Octadecanethioic Acid S-[2-[[3-[[4-[[[5-(6-Amino-9-Purinyl)-4-Hydroxy-3-Phosphonooxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-1-Oxobutyl]Amino]-1-Oxopropyl]Amino]Ethyl] Ester; Octadecanethioic Acid S-[2-[3-[[4-[[[5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] Ester
• Molecular Formula: C₃₉H₇₀N₇O₁₇P₃S
• Molecular Weight: 1034.00
• CAS Registry Number: 362-66-3
• EINECS: 206-648-2
• SMILES: C1=NC3=C([N]1C2OC(CO[P](O[P](OCC(C(C(NCCC(NCCSC(CCCCCCCCCCCCCCCCC)=O)=O)=O)O)(C)C)(O)=O)(O)=O)C(C2O)O[P](O)(O)=O)N=CN=C3N
• InChI: 1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)
• InChIKey: SIARJEKBADXQJG-UHFFFAOYSA-N

Properties

• Density: 1.518g/cm³ (Cal.)