Stearoyl-(1,N(6))-etheno-coenzyme A
[CAS# 73945-37-6]

Identification

• Name: Stearoyl-(1,N(6))-etheno-coenzyme A
• Synonyms: S-[2-[3-[[2-Hydroxy-4-[Hydroxy-[Hydroxy-[(4-Hydroxy-5-Imidazo[2,1-F]Purin-3-Yl-3-Phosphonooxy-Tetrahydrofuran-2-Yl)Methoxy]Phosphoryl]Oxy-Phosphoryl]Oxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] Octadecanethioate; Octadecanethioic Acid S-[2-[[3-[[2-Hydroxy-4-[Hydroxy-[Hydroxy-[[4-Hydroxy-5-(3-Imidazo[2,1-F]Purinyl)-3-Phosphonooxy-2-Tetrahydrofuranyl]Methoxy]Phosphoryl]Oxyphosphoryl]Oxy-3,3-Dimethyl-1-Oxobutyl]Amino]-1-Oxopropyl]Amino]Ethyl] Ester; Octadecanethioic Acid S-[2-[3-[[2-Hydroxy-4-[Hydroxy-[Hydroxy-[(4-Hydroxy-5-Imidazo[2,1-F]Purin-3-Yl-3-Phosphonooxy-Tetrahydrofuran-2-Yl)Methoxy]Phosphoryl]Oxy-Phosphoryl]Oxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] Ester
• Molecular Formula: C₄₁H₇₀N₇O₁₇P₃S
• Molecular Weight: 1058.02
• CAS Registry Number: 73945-37-6
• SMILES: C1=NC3=C([N]1C2C(O)C(O[P](O)(O)=O)C(O2)CO[P](O[P](OCC(C)(C)C(C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCC)=O)=O)O)(=O)O)(=O)O)N=C[N]4C=CN=C34
• InChI: 1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(50)69-25-23-42-31(49)20-21-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-45-33-37-43-22-24-47(37)28-46-38(33)48/h22,24,28-30,34-36,40,51-52H,4-21,23,25-27H2,1-3H3,(H,42,49)(H,44,53)(H,57,58)(H,59,60)(H2,54,55,56)
• InChIKey: QVYSJHMIKDJAPR-UHFFFAOYSA-N

Properties

• Density: 1.514g/cm³ (Cal.)