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CAS 10538-64-4

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Cholan-24-oic acid,3,7-dihydroxy-12-oxo-, methyl ester, (3a,5b,7a)-

Description:
Cholan-24-oic acid, 3,7-dihydroxy-12-oxo-, methyl ester, also known by its CAS number 10538-64-4, is a steroid derivative characterized by its complex structure that includes a steroid backbone with specific functional groups. This compound features a methyl ester functional group, which enhances its lipophilicity and may influence its biological activity. The presence of hydroxyl groups at the 3 and 7 positions contributes to its polarity and potential interactions with biological systems, while the keto group at the 12 position plays a role in its reactivity and stability. Cholan-24-oic acid derivatives are often studied for their potential applications in pharmaceuticals, particularly in the context of cholesterol metabolism and bile acid synthesis. The stereochemistry indicated by the (3a,5b,7a) configuration suggests specific spatial arrangements that can significantly affect the compound's biological properties and interactions with enzymes or receptors. Overall, this compound exemplifies the intricate relationship between structure and function in steroid chemistry.
Formula:C25H40O5
InChI:InChI=1S/C25H40O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-20,23,26-27H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,23+,24+,25-/m1/s1
InChI key:InChIKey=LGWDBNNCYKGKFM-DFAIRORGSA-N
SMILES:O[C@H]1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCC(OC)=O)C)(CC3)[H])C(=O)C[C@@]2([C@]4(C)[C@](C1)(C[C@H](O)CC4)[H])[H])[H])[H]
Synonyms:
  • 12-Ketochenodeoxycholic acid methyl ester
  • 12-Monoketocholic acid methyl ester
  • 3a,7a-Dihydroxy-12-oxo-5b-cholanic acid methyl ester
  • 5b-Cholan-24-oic acid, 3a,7a-dihydroxy-12-oxo-, methyl ester (8CI)
  • 5b-Cholanic acid, 3a,7a-dihydroxy-12-oxo-, methyl ester (6CI,7CI)
  • 5β-Cholan-24-oic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester
  • 5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester
  • Methyl (3α,5β,7α)-3,7-dihydroxy-12-oxocholan-24-oate
  • Methyl 3a,7a-dihydroxy-12-oxo-5b-cholan-24-oate
  • Cholan-24-oic acid, 3,7-dihydroxy-12-oxo-, methyl ester, (3α,5β,7α)-
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