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Ursodeoxycholic Acid-d5 Methyl Ester

CAT: 0572-TRC-U850052-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-U850052-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
93701-19-0
Synonyms
(3alpha,5beta,7beta)-3,7-Dihydroxycholan-24-oic-2,2,3,4,4-d5 Acid Methyl Ester; 3alpha,7beta-Dihydroxy-5beta-cholanic Acid-d5 Methyl Ester; Methyl 3alpha,7beta-Dihydroxy-5beta-cholanoate-d5; Methyl Ursodeoxycholate-d5;
Hazard Statement
No Data Available
Smiles
[2H]C1([2H])C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3[C@@H](O)C[C@@H]2C([2H])([2H])[C@]1([2H])O)[C@H](C)CCC(=O)OC
Molecular Formula
C25H37D5O4
Molecular Weight
411.63
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Ursodeoxycholic Acid-d5 Methyl Ester
CAS Number93701-19-0
PubChem CID45040672
IUPAC Namemethyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3,7-dihydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
Molecular FormulaC25H42O4
Molecular Weight411.6
XLogP5.2
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity620
SMILES
[2H][C@]1(C(C[C@@]2([C@H]3CC[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)OC)C)C)([2H])[2H])O
InChI
InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1/i9D2,13D2,17D
InChIKey
GRQROVWZGGDYSW-IMKCYHQTSA-N
Chemical Structure
2D Structure
2D structure of Ursodeoxycholic Acid-d5 Methyl Ester
CAS: 93701-19-0
CID: 45040672
Formula: C25H42O4
MW: 411.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight411.6
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass411.33969355
Monoisotopic Mass411.33969355
Topological Polar Surface Area66.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity620
Isotope Atom Count5
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
HY-132686S-01Ursodeoxycholic acid methyl ester-d5
MBS6058807-0124-Nor Ursodeoxycholic Acid-d5 Methyl Ester
U3030-10AUrsodeoxycholic-1-methyl Ester-d5 (Ursodiol, 7b-Hydroxylithocholic Acid, Methyl Ester-d5)
sc-208478Ursodeoxycholic Acid Methyl Ester
sc-47879824-Nor Ursodeoxycholic Acid Methyl Ester
U3030-10Ursodeoxycholic-1-methyl Ester (Ursodiol, 7b-Hydroxylithocholic Acid, Methyl Ester)
AR-U01421-01Ursodeoxycholic Acid Ethyl Ester
1623107-O-Acetyl Ursodeoxycholic Acid Methyl Ester
MBS6017073-013alpha,7beta-Di-O-acetyl 24-Nor Ursodeoxycholic Acid-d5 Methyl Ester
sc-4998473α,7β-Di-O-acetyl 24-nor ursodeoxycholic acid-d5 methyl ester

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