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Glycodeoxycholic Acid (2,2,4,4-d4)

CAT: 0572-TRC-G641418-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-G641418-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1069132-37-1
Synonyms
N-[(3α,5β,12α)-3,12-Dihydroxy-24-oxocholan-24-yl-2,2,4,4-d4]glycine; Glycodeoxycholic Acid-d4; Glycodeoxycholic-2,2,4,4-d4 Acid; N-[(3α,5β,12α)-3,12-Dihydroxy-24-oxocholan-24-yl-2,2,4,4-d4]-glycine
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
[2H]C1([2H])C[C@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC[C@@H]2C([2H])([2H])[C@@H]1O)[C@H](C)CCC(=O)NCC(=O)O
Molecular Formula
C26 D4 H39 N O5
Molecular Weight
453.65
InChI
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1/i10D2,12D2
Additionnal Information
IUPAC name: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,12-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]acetic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Glycodeoxycholic-2,2,4,4-d4 acid

Glycodeoxycholic acid-2,2,4,4-d4 is a glycodeoxycholic acid and a deuterated compound.

CAS Number1069132-37-1
PubChem CID71309868
IUPAC Name2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,12-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]acetic acid
Molecular FormulaC26H43NO5
Molecular Weight453.6
XLogP4.3
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity727
SMILES
[2H]C1(C[C@]2([C@H](CC[C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)NCC(=O)O)C)O)C([C@@H]1O)([2H])[2H])C)[2H]
InChI
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1/i10D2,12D2
InChIKey
WVULKSPCQVQLCU-JHVXYEQYSA-N
Chemical Structure
2D Structure
2D structure of Glycodeoxycholic-2,2,4,4-d4 acid
CAS: 1069132-37-1
CID: 71309868
Formula: C26H43NO5
MW: 453.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.6
XLogP34.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass453.33923046
Monoisotopic Mass453.33923046
Topological Polar Surface Area107 Ų
Heavy Atom Count32
Formal Charge0
Complexity727
Isotope Atom Count4
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
RM-G123302-01Glycodeoxycholic-2,2,4,4-D4 Acid
ESS0547-01Glycodeoxycholic Acid-D4
HY-141916SGlycodeoxycholic acid sulfate-d4 (disodium)
HY-139610S1-013-Sulfo-glycodeoxycholic acid-d4 (sodium)
HY-139610S-013-Sulfo-glycodeoxycholic acid-d4 (disodium)
sc-213922[2,2,4,4-d4]-Glycochenodeoxycholic Acid
RM-L100002-01Lithocholic Acid-2,2,4,4-D4
RM-G121504-01Glycocholic-2,2,4,4-D4 Acid
RM-G122901-01Glycoursodeoxycholic-2,2,4,4-D4 Acid
sc-207445Citric Acid-2,2,4,4-d4

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