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Cholic Acid-d5

CAT: 0572-TRC-C432602-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C432602-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
53007-09-3
Synonyms
(3α,5β,7α12α)-3,7,12-Trihydroxy-cholan-24-oic Acid-d5; 17β-(1-Methyl-3-carboxy-propyl)etiocholane-3α,7α,12α-triol-d5; 5β-Cholic Acid-d5; Cholalic Acid-d5; Cholalin-d5; Colalin-d5; NSC-6135-d5;
Hazard Statement
May be harmful if swallowed.
Purity
>95% (HPLC)
Smiles
O[C@]1([2H])C([2H])([2H])C[C@@]2(C)[C@@](C[C@@H](O)C3C2C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@@H]4[C@@H](CCC(O)=O)C)([H])C1([2H])[2H]
Molecular Formula
C24H35D5O5
Molecular Weight
413.6
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Cholic Acid-d5
CAS Number53007-09-3
PubChem CID76973725
IUPAC Name(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3,7,12-trihydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC24H40O5
Molecular Weight413.6
XLogP3.6
Topological Polar Surface Area98
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity637
SMILES
[2H][C@]1(C(C[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H](C[C@@H]2C1([2H])[2H])O)CC[C@@H]4[C@H](C)CCC(=O)O)C)O)C)([2H])[2H])O
InChI
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/i8D2,10D2,15D
InChIKey
BHQCQFFYRZLCQQ-VRLVFLRJSA-N
Chemical Structure
2D Structure
2D structure of Cholic Acid-d5
CAS: 53007-09-3
CID: 76973725
Formula: C24H40O5
MW: 413.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.6
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass413.31895810
Monoisotopic Mass413.31895810
Topological Polar Surface Area98 Ų
Heavy Atom Count29
Formal Charge0
Complexity637
Isotope Atom Count5
Defined Atom Stereocenter Count11
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

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HY-N0324S1-01Cholic acid-d5
HY-W7025803Beta-cholic acid-d5
sc-5013873β-Cholic Acid-d5
HY-W7115283b,5a-Cholic acid-d5
428280-013β,5α-Cholic Acid-d5
AR-C07450-01Cholic Acid Impurity 24-d5
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