Cholane-24-thioic acid, 3,7-dihydroxy-, S-ester with coenzyme A, (3α,5β,7α)-

CAS Registry Number®

60731-52-4

CAS Name

Cholane-24-thioic acid, 3,7-dihydroxy-, S-ester with coenzyme A, (3α,5β,7α)-

Molecular Formula

C45H74N7O19P3S

Molecular Mass

1142.09

Cite this Page

Cholane-24-thioic acid, 3,7-dihydroxy-, S-ester with coenzyme A, (3α,5β,7α)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=60731-52-4 (retrieved 2024-12-18) (CAS RN: 60731-52-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1

InChIKey

InChIKey=IIWDDMINEZBCTG-RUAADODMSA-N

SMILES

C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](C[C@H]3O)(C[C@H](O)CC4)[H])(CC1)[H])[H])(CC[C@@]2([C@@H](CCC(SCCNC(CCNC([C@@H](C(COP(OP(OC[C@@H]5[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O5)N6C=7C(N=C6)=C(N)N=CN7)(=O)O)(=O)O)(C)C)O)=O)=O)=O)C)[H])[H]

Canonical SMILES

O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)CCC(C)C4CCC5C6C(O)CC7CC(O)CCC7(C)C6CCC45C

Other Names for this Substance

  • Cholane-24-thioic acid, 3,7-dihydroxy-, S-ester with coenzyme A, (3α,5β,7α)-
  • Chenodeoxycholoyl-coenzyme A
  • Chenodeoxycholyl-CoA

CAS INSIGHTSTM
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