Cholestane-26-thioic acid, 3,7,12-trihydroxy-, S-ester with coenzyme A, (3α,5β,7α,12α)-
CAS Registry Number®
CAS Name
Cholestane-26-thioic acid, 3,7,12-trihydroxy-, S-ester with coenzyme A, (3α,5β,7α,12α)-Molecular Formula
C48H80N7O20P3SMolecular Mass
1200.17Cite this Page
Cholestane-26-thioic acid, 3,7,12-trihydroxy-, S-ester with coenzyme A, (3α,5β,7α,12α)-. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=57458-60-3 (retrieved ) (CAS RN: 57458-60-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChIKey
InChIKey=MNYDLIUNNOCPHG-TUTZYBGQSA-N
SMILES
O[C@H]1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCCC(C(SCCNC(CCNC([C@@H](C(COP(OP(OC[C@@H]4[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O4)N5C=6C(N=C5)=C(N)N=CN6)(=O)O)(=O)O)(C)C)O)=O)=O)=O)C)C)(CC3)[H])[C@@H](O)C[C@@]2([C@]7(C)[C@](C1)(C[C@H](O)CC7)[H])[H])[H])[H]
Canonical SMILES
O=C(NCCSC(=O)C(C)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC5OC(N6C=NC=7C(=NC=NC76)N)C(O)C5OP(=O)(O)O
Other Names for this Substance
- Cholestane-26-thioic acid, 3,7,12-trihydroxy-, S-ester with coenzyme A, (3α,5β,7α,12α)-
- Coenzyme A, cholestane-26-thioic acid deriv.
- 3α,7α,12α-Trihydroxy-5β-cholestanoic acid coenzyme A ester
- 3α,7α,12α-Trihydroxy-5β-cholestan-26-oyl-CoA
- 3α,7α,12α-Trihydroxy-5β-cholestanoyl Coenzyme A
Deleted or Replaced CAS Registry Numbers
869564-02-3
