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362-66-3

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Basic Information
CAS No.: 362-66-3
Name: STEAROYL COENZYME A
Molecular Structure:
Molecular Structure of 362-66-3 (STEAROYL COENZYME A)
Formula: C39H70N7O17P3S
Molecular Weight: 1033.9961
Synonyms: Coenzyme A,S-stearate (6CI,7CI,8CI);Octadecanoyl-CoA;Octadecanoyl-coenzyme A;Stearoylcoenzyme A;Stearoyl coenzyme A ester;Stearoyl-CoA;Stearyl coenzyme A;Stearyl-CoA;
EINECS: 206-648-2
Density: 1.51 g/cm3
PSA: 418.36000
LogP: 6.28920
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Specification

The Coenzyme A,S-octadecanoate, with the CAS registry number 362-66-3, is also known as S-Stearoylcoenzyme A. Its EINECS registry number is 206-648-2. This chemical's molecular formula is C39H70N7O17P3S and molecular weight is 1033.996083. 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] octadecanethioate.

Physical properties of Coenzyme A,S-octadecanoate: (1)ACD/LogP: 4.61; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.96; (4)ACD/LogD (pH 7.4): -1.76; (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: 38; (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: CCCCCCCCCCCCCCCCCC(=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: CCCCCCCCCCCCCCCCCC(=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/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)/t28-,32-,33-,34+,38-/m1/s1
(4)InChIKey: SIARJEKBADXQJG-LFZQUHGESA-N