N-OCTANOYL COENZYME A (C8:0)

The Coenzyme A, S-octanoate is an organic compound with the formula C₂₉H₅₀N₇O₁₇P₃S. The IUPAC name of this chemical is S-[2-[3-[[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] octanethioate. With the CAS registry number 1264-52-4, it is also named as Octanoyl coenzyme A.

Physical properties about Coenzyme A, S-octanoate are: (1)ACD/LogP: -0.71; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 24; (4)#H bond donors: 10; (5)#Freely Rotating Bonds: 28; (6)Polar Surface Area: 312 Å²; (7)Index of Refraction: 1.672; (8)Molar Refractivity: 195.22 cm³; (9)Molar Volume: 521.3 cm³; (10)Polarizability: 77.39×10^-24cm³; (11)Surface Tension: 82.7 dyne/cm; (12)Density: 1.71 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)CCCCCCC
(2)InChI: InChI=1/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
(3)InChIKey: KQMZYOXOBSXMII-CECATXLMBP
(4)Std. InChI: InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
(5)Std. InChIKey: KQMZYOXOBSXMII-CECATXLMSA-N