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Chemical structure of Taurochenodeoxycholic Acid-d4 (sodium salt)

GC48127

Taurochenodeoxycholic Acid-d4 (sodium salt)

Also known as sodium 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate

Taurochenodeoxycholic acid-d4 (12-Deoxycholyltaurine-d4) sodium is the deuterium labeled Taurochenodeoxycholic acid

ChemicalCAS2410279-85-3MW525.7FormulaC26H40D4NO6S·Na
CAS number
2410279-85-3
Molecular weight
525.7
Formula
C26H40D4NO6S·Na
Solubility
DMF： 25 mg/ml,DMSO： 20 mg/ml,Ethanol： 2 mg/ml,PBS (pH 7·2)： 3 mg/ml
InChIKey
IYPNVUSIMGAJFC-SWZNJHJNSA-M
Catalogue number
GC48127
Brand
GLPBIO
Computed properties PubChem CID 137699948 · TPSA 135 Ų · H-bond donors 3 · H-bond acceptors 6
TPSA
135 Ų
H-bond donors
3
H-bond acceptors
6
Rotatable bonds
7
Heavy atoms
35

SMILES [2H]C1(C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H](C[C@@H]2C([C@@H]1O)([2H])[2H])O)CC[C@@H]4[C@H](C)CCC(=O)NCCS(=O)(=O)[O-])C)C)[2H].[Na+]

Computed descriptors from PubChem (CID 137699948), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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