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Cholic Acid-d4

CAT: 0572-TRC-C432603-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C432603-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
116380-66-6
Synonyms
Cholan-24-oic-2,2,4,4-d4 acid, 3,7,12-trihydroxy-, (3α,5β,7α,12α)- (9CI, ACI); (3α,5β,7α,12α)-3,7,12-Trihydroxycholan-24-oic-2,2,4,4-d4 acid (ACI); Cholic acid-2,2,4,4-d4; Cholic acid-d4; Cholic-2,2,4,4-d4 Acid; Cholic Acid-2,2,4,4-D4
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]3[C@H](O)C[C@@H]2C([2H])([2H])[C@@H]1O)[C@H](C)CCC(=O)O
Molecular Formula
C24 D4 H36 O5
Molecular Weight
412.596
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
Additionnal Information
IUPAC name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7,12-trihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Cholic acid-2,2,4,4-D4

Cholic acid-2,2,4,4-d4 is a bile acid.

CAS Number116380-66-6
PubChem CID16217616
IUPAC Name(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7,12-trihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC24H40O5
Molecular Weight412.6
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]C1(C[C@@]2([C@H]3C[C@@H]([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)O)C)O)C)[2H]
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
InChIKey
BHQCQFFYRZLCQQ-YFEOEUIKSA-N
Chemical Structure
2D Structure
2D structure of Cholic acid-2,2,4,4-D4
CAS: 116380-66-6
CID: 16217616
Formula: C24H40O5
MW: 412.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.6
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass412.31268136
Monoisotopic Mass412.31268136
Topological Polar Surface Area98 Ų
Heavy Atom Count29
Formal Charge0
Complexity637
Isotope Atom Count4
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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HY-139924S3β-Cholic acid-d4
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HY-139614S-01Cholic acid 3-sulfate-d4 (disodium)
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