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3Alpha,7Alpha,12Alpha-Trihydroxycoprostanic Acid-d3

CAT: 0572-TRC-T795157-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T795157-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
338976-79-7
Synonyms
(3α,5β,7α,12α)-3,7,12-Trihydroxy-cholestan-26-oic-27,27,27-d3 Acid; (3α,5β,7α,12α)-3,7,12-Trihydroxycholestan-26-oic Acid-d3; 3α,7α,12α-Trihydroxy-5β-cholestan-26-oic Acid-d3; 3α,7α,12α-Trihydroxycoprostanic Acid-d3; 5β-Cholestane-3α,7α,12α-triol-26-oic Acid-d3; Coprocholic Acid-d3; Trihydroxycoprostanic Acid-d3;
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
O[C@@H]1CC[C@@]2(C)[C@@](C[C@@H](O)[C@]3([H])[C@]2([H])C[C@H](O)[C@@]4(C)[C@]3(CC[C@@]4([C@H](C)CCCC(C([2H])([2H])[2H])C(O)=O)[H])[H])([H])C1
Molecular Formula
C27H43D3O5
Molecular Weight
453.67
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Coprocholic acid-d3
CAS Number338976-79-7
PubChem CID162640563
IUPAC Name(6R)-2-(trideuteriomethyl)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
Molecular FormulaC27H46O5
Molecular Weight453.7
XLogP5.2
Topological Polar Surface Area98
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity696
SMILES
[2H]C([2H])([2H])C(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C)C(=O)O
InChI
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1/i2D3
InChIKey
CNWPIIOQKZNXBB-TZZZVGDOSA-N
Chemical Structure
2D Structure
2D structure of Coprocholic acid-d3
CAS: 338976-79-7
CID: 162640563
Formula: C27H46O5
MW: 453.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.7
XLogP35.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass453.35335480
Monoisotopic Mass453.35335480
Topological Polar Surface Area98 Ų
Heavy Atom Count32
Formal Charge0
Complexity696
Isotope Atom Count3
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
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RM-T183100-01Trihydroxycoprostanic Acid
428233-013α,7α,12α-Trihydroxycoprostanic Acid-d3
RM-C081402-01Cholan-24-Oic Acid, 7,12-Dihydroxy-, (5Beta,7Alpha,12Alpha) -
428232-013α,7α,12α-Trihydroxycoprostanic Acid
ESS0199-017alpha-Methylthio Spironolactone-D3
TN260612alpha-Methoxygrandiflorenic acid
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GTR1918279812alpha-Hydroxygrandiflorenic acid
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