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6709-57-5

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Basic Information
CAS No.: 6709-57-5
Name: LINOLEOYL COENZYME A
Molecular Structure:
Molecular Structure of 6709-57-5 (LINOLEOYL COENZYME A)
Formula: C39H66N7O17P3S
Molecular Weight: 1029.96
Synonyms: Coenzyme A,S-9,12-octadecadienoate, (Z,Z)-;Coenzyme A, S-linoleate (7CI,8CI);(Z,Z)-9,12-Octadecadienoyl-CoA;Linoleoyl coenzyme A;Linoleoyl-CoA;Linoleyl-CoA;Linoleyl-coenzyme A;S-Linoleoyl-CoA;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];(9Z,12Z)-Octadecadienoyl-CoA;9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(9Z,12Z)-1-oxo-9,12-octadecadienyl]thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-3-;
Density: 1.51 g/cm3
PSA: 418.36000
LogP: 5.84120
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Specification

The Coenzyme A,S-(9Z,12Z)-9,12-octadecadienoate with CAS registry number of 6709-57-5 is also known as Linoleyl-coenzyme A. The 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]. In addition, the formula is C39H66N7O17P3S and the molecular weight is 1029.96.

Physical properties about oenzyme A,S-(9Z,12Z)-9,12-octadecadienoate are: (1)ACD/LogP: 3.57; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2.79; (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: 36; (12)Index of Refraction: 1.626; (13)Molar Refractivity: 241.32 cm3; (14)Molar Volume: 681.3 cm3; (15)Surface Tension: 68.2 dyne/cm; (16)Density: 1.51 g/cm3.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCCCCC=CCC=CCCCCCCCC(=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: CCCCC/C=C\C/C=C\CCCCCCCC(=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/C39H66N7O17P3S/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/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1
4. InChIKey: YECLLIMZHNYFCK-RRNJGNTNSA-N