Coenzyme A, S-cyclohexanecarboxylate

CAS Registry Number®

5960-12-3

CAS Name

Coenzyme A, S-cyclohexanecarboxylate

Molecular Formula

C28H46N7O17P3S

Molecular Mass

877.69

Cite this Page

Coenzyme A, S-cyclohexanecarboxylate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=5960-12-3 (retrieved 2024-11-21) (CAS RN: 5960-12-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1

InChIKey

InChIKey=QRSKGVRHSLILFG-TYHXJLICSA-N

SMILES

O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C4CCCCC4)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O

Canonical SMILES

O=C(NCCSC(=O)C1CCCCC1)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2OP(=O)(O)O

Other Names for this Substance

  • Coenzyme A, S-cyclohexanecarboxylate
  • Cyclohexanecarboxyl-CoA
  • Cyclohexanecarbonyl-CoA
  • (Cyclohexylcarbonyl)coenzyme A

CAS INSIGHTSTM
Targeted protein degrader structure, illustration