2-{[(3α,5β,6β,7β,8ξ)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonate

More details:

• Systematic name

  2-{[(3alpha,5beta,6beta,7beta,8xi)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonate

• SMILES

  C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H]([C@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)[H])C C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

• Std. InChi

  InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-1/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1

• Std. InChIKey

  XSOLDPYUICCHJX-UZUDEGBHSA-M

• Cite this record

  CSID:58163596, http://www.chemspider.com/Chemical-Structure.58163596.html (accessed 04:19, Apr 19, 2024)