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CAS 312693-83-7

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Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, sodium salt, hydrate (1:1:1)

Description:
Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, sodium salt, hydrate (1:1:1) is a complex organic compound characterized by its sulfonic acid functional group and a steroid backbone derived from cholane. The presence of multiple hydroxyl groups contributes to its hydrophilicity, enhancing its solubility in water. As a sodium salt, it typically exhibits ionic characteristics, which can influence its reactivity and interaction with biological systems. The compound's structure suggests potential applications in biochemistry, particularly in the study of steroid hormones or as a biochemical reagent. Its hydrate form indicates that it contains water molecules in its crystalline structure, which can affect its stability and solubility. The CAS number 312693-83-7 uniquely identifies this compound, facilitating its recognition in scientific literature and databases. Overall, this substance is notable for its unique combination of steroidal and sulfonic acid properties, making it of interest in various chemical and biological research fields.
Formula:C26H45NO7S·H2O·Na
InChI:InChI=1S/C26H45NO7S.Na.H2O/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);;1H2/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;;/m1../s1
InChI key:InChIKey=IXLYDXMGHAHJOV-NEMAEHQESA-N
SMILES:O[C@H]1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCC(NCCS(=O)(=O)O)=O)C)(CC3)[H])[C@@H](O)C[C@@]2([C@]4(C)[C@](C1)(C[C@H](O)CC4)[H])[H])[H])[H].[Na].O
Synonyms:
  • Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, monosodium salt, monohydrate
  • Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, sodium salt, hydrate (1:1:1)
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