Ethanesulfonic acid, 2-[[2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]acetyl]amino]-, sodium salt (1:1)
CAS Registry Number®
41945-48-6
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CAS Name
Ethanesulfonic acid, 2-[[2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]acetyl]amino]-, sodium salt (1:1)Molecular Formula
C28H48N2O8S.NaCite this Page
Ethanesulfonic acid, 2-[[2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]acetyl]amino]-, sodium salt (1:1). CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=41945-48-6 (retrieved ) (CAS RN: 41945-48-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C28H48N2O8S.Na/c1-16(4-7-24(34)30-15-25(35)29-10-11-39(36,37)38)19-5-6-20-26-21(14-23(33)28(19,20)3)27(2)9-8-18(31)12-17(27)13-22(26)32;/h16-23,26,31-33H,4-15H2,1-3H3,(H,29,35)(H,30,34)(H,36,37,38);/t16-,17+,18-,19-,20+,21+,22-,23+,26+,27+,28-;/m1./s1
InChIKey
InChIKey=WKHLLIRETSZJBP-QRPKJZHMSA-N
SMILES
O[C@H]1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCC(NCC(NCCS(=O)(=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]
Canonical SMILES
[Na].O=C(NCCS(=O)(=O)O)CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
Other Names for this Substance
- Ethanesulfonic acid, 2-[[2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]acetyl]amino]-, sodium salt (1:1)
- Ethanesulfonic acid, 2-[[[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]acetyl]amino]-, monosodium salt
- Cholane, ethanesulfonic acid deriv.
- Sodium glycotaurocholate
