N-HEPTADECANOYL COENZYME A LITHIUM SALT

The Coenzyme A,S-heptadecanoate, with the CAS registry number 3546-17-6, is also known as n-Heptadecanoyl coenzyme A lithium salt. It belongs to the product categories of Acyl Transfer ReagentsSaturated fatty acids and derivatives; Cofactors; Enzymes, Inhibitors, and Substrates; Esters; Fatty acyl CoAsMetabolic Pathways; Lipid Library; LipidMetabolomics; Metabolic Libraries; Metabolites and Cofactors on the Metabolic Pathways Chart. This chemical's molecular formula is C₃₈H₆₈N₇O₁₇P₃S and molecular weight is 1019.97. What's more, its IUPAC name is S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] heptadecanethioate.

Physical properties of Coenzyme A,S-heptadecanoate are: (1)ACD/LogP: 4.08; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.49; (4)ACD/LogD (pH 7.4): -2.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 24; (10)#H bond donors: 10; (11)#Freely Rotating Bonds: 37; (12)Polar Surface Area: 312 Å²; (13)Index of Refraction: 1.629; (14)Molar Refractivity: 236.71 cm³; (15)Molar Volume: 665.3 cm³; (16)Polarizability: 93.83×10^-24 cm³; (17)Surface Tension: 69.3 dyne/cm; (18)Density: 1.53 g/cm³.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
(2)Isomeric SMILES: CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
(3)InChI: InChI=1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t27-,31-,32-,33+,37-/m1/s1
(4)InChIKey: DRABUZIHHACUPI-DUPKZGIXSA-N