Ethanesulfonic acid, 2-[[(3α,5β,7α)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]amino]-, disodium salt

CAS Registry Number®

66874-12-2

CAS Name

Ethanesulfonic acid, 2-[[(3α,5β,7α)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]amino]-, disodium salt

Molecular Formula

C26H45NO9S2.2Na

Cite this Page

Ethanesulfonic acid, 2-[[(3α,5β,7α)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]amino]-, disodium salt.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=66874-12-2 (retrieved 2024-11-23) (CAS RN: 66874-12-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C26H45NO9S2.2Na/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)36-38(33,34)35;;/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35);;/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;;/m1../s1

InChIKey

InChIKey=XOHGBAZFGPQSLW-JPIZVGCPSA-N

SMILES

O(S(=O)(=O)O)[C@H]1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCC(NCCS(=O)(=O)O)=O)C)(CC3)[H])CC[C@@]2([C@]4(C)[C@](C1)(C[C@H](O)CC4)[H])[H])[H])[H].[Na]

Canonical SMILES

[Na].O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3C(OS(=O)(=O)O)CC4CC(O)CCC4(C)C3CCC12C

Other Names for this Substance

  • Ethanesulfonic acid, 2-[[(3α,5β,7α)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]amino]-, disodium salt
  • Cholane, ethanesulfonic acid deriv.

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