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Substance Name: 3-Hydroxycholestan-6-yl sulfate
RN: 141677-59-0
InChIKey: HPZGGONLFQHNCH-JFEUVQKDSA-N

Molecular Formula

  • C27-H48-O5-S.Na

Molecular Weight

  • 508.735
 
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Names and Synonyms

Name of Substance

  • 3-Hydroxycholestan-6-yl sulfate

Synonyms

  • 3-Hydroxycholestan-6-yl sulfate, monosodium salt
  • 3-OH-Cholest-6-SO4
  • 3beta-Hydroxy-5alpha-cholestan-6alpha-yl sulfate

Systematic Name

  • Cholestane-3,6-diol, 6-(hydrogen sulfate), monosodium salt, (3beta,5alpha,6alpha)-

Registry Numbers

CAS Registry Number

  • 141677-59-0

System Generated Number

  • 0141677590

Molecular Formulas

Molecular Formula

  • C27-H48-O5-S.Na

Molecular Formula Fragments

  • C27-H48-O5-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C27H48O5S.Na.H/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(32-33(29,30)31)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4;;/h17-25,28H,6-16H2,1-5H3,(H,29,30,31);;/t18-,19+,20+,21-,22+,23+,24-,25+,26-,27-;;/m1../s1

InChIKey

HPZGGONLFQHNCH-JFEUVQKDSA-N

Smiles

[Na].S(O)(=O)(=O)O[C@@H]1[C@@H]2[C@@](CC[C@@H](O)C2)([C@@H]2[C@@H](C1)[C@@H]1CC[C@@H]([C@@]1(C)CC2)[C@@H](CCCC(C)C)C)C