Ethanesulfonic acid,2-[[(3a,5b,7a)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-, monosodiumsalt


Chemical Name: Ethanesulfonic acid,2-[[(3a,5b,7a)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-, monosodiumsalt
CAS Number: 6009-98-9
Product Number: AG0035MQ(AGN-PC-0SUQAE)
Synonyms:
MDL No:
Molecular Formula: C26H44NNaO6S
Molecular Weight: 521.6854

Identification/Properties


Properties
MP:
>172ºC (dec.)
Storage:
Inert atmosphere;Room Temperature;
Form:
Solid
Computed Properties
Molecular Weight:
521.689g/mol
Hydrogen Bond Donor Count:
3
Hydrogen Bond Acceptor Count:
6
Rotatable Bond Count:
7
Exact Mass:
521.279g/mol
Monoisotopic Mass:
521.279g/mol
Topological Polar Surface Area:
135A^2
Heavy Atom Count:
35
Formal Charge:
0
Complexity:
864
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
10
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
2
Compound Is Canonicalized:
Yes

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NMR Spectrum


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Chemical Structure



Ethanesulfonic acid, 2-[[(3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-, sodium salt (1:1) is commonly utilized in chemical synthesis as a versatile reagent due to its unique properties. In organic chemistry, this compound serves as a key intermediate in the synthesis of various pharmaceuticals and agrochemicals. Its high solubility in polar solvents makes it ideal for reactions requiring homogeneous conditions.This sodium salt plays a crucial role in the production of bioactive compounds, where its sulfonic acid moiety enhances the reactivity of the molecule. In particular, its cholan-based structure provides a scaffold for the modification of steroidal compounds, enabling the creation of novel derivatives with tailored biological activities.Furthermore, Ethanesulfonic acid, 2-[[(3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-, sodium salt (1:1) is employed in the synthesis of complex organic molecules, such as natural products and peptide derivatives. Its presence in chemical reactions can facilitate processes like acylation, alkylation, and condensation reactions, leading to the formation of intricate molecular structures.In summary, this compound serves as a valuable tool in the realm of chemical synthesis, enabling researchers to access a diverse array of functionalized compounds with potential applications in drug discovery, material science, and other fields of chemical research.