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6244-92-4

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Basic Information
CAS No.: 6244-92-4
Name: LAUROYL COENZYME A
Molecular Structure:
Molecular Structure of 6244-92-4 (LAUROYL COENZYME A)
Formula: C33H58N7O17P3S
Molecular Weight: 949.848
Synonyms: Coenzyme A,S-laurate (7CI,8CI);Dodecanethioic acid, S-ester with coenzyme A;Dodecanoyl-CoA;Dodecanoyl-coenzyme A;Lauroyl coenzyme A;Lauroyl-CoA;Lauryl coenzyme A;Lauryl-CoA;
Density: 1.62 g/cm3
PSA: 425.34000
LogP: 4.84740
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Specification

The Coenzyme A,S-dodecanoate, with the CAS registry number 6244-92-4, is also known as S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5- diphosphaheptadecan-17-yl} dodecanethioate. This chemical's molecular formula is C33H58N7O17P3S and molecular weight is 949.84. What's more, its IUPAC name is called 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] dodecanethioate.

Physical properties about Coenzyme A,S-dodecanoate are: (1)ACD/LogP: 1.42; (2)# of Rule of 5 Violations: 3; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 24; (8)#H bond donors: 10; (9)#Freely Rotating Bonds: 32; (10)Polar Surface Area: 312 Å2; (11)Index of Refraction: 1.65; (12)Molar Refractivity: 213.66 cm3; (13)Molar Volume: 585.3 cm3; (14)Surface Tension: 75.7 dyne/cm; (15)Density: 1.62 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(ncnc12)N)[C@H](O)[C@@H]3OP(=O)(O)O)CCCCCCCCCCC
(2) InChI: InChI=1/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1
(3) InChIKey: YMCXGHLSVALICC-GMHMEAMDBX