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6-Ethylchenodeoxycholic-d5 Acid

CAT: 0572-TRC-E899812-0.5MGSize: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E899812-0.5MGSize:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1992000-80-2
Synonyms
(3α,5β,6α,7α)-6-Ethyl-3,7-dihydroxycholan-24-oic Acid-d5; 3α,7β-Dihydroxy-6α-ethyl-5β-cholan-24-oic Acid-d5; 6-ECDCA-d5; 6α-Ethylchenodeoxycholic Acid-d5; INT 747-d5; Obeticholic Acid-d5; Ocaliva-d5;
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
O[C@@H]1[C@H](C([2H])([2H])C([2H])([2H])[2H])[C@]2([H])C[C@H](O)CC[C@]2(C)[C@]3([H])[C@]1([H])[C@@]4([H])[C@]([C@]([C@H](C)CCC(O)=O)([H])CC4)(C)CC3
Molecular Formula
C26H39D5O4
Molecular Weight
425.66
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Obeticholic Acid-d5
CAS Number1992000-80-2
PubChem CID129893314
IUPAC Name(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-6-(1,1,2,2,2-pentadeuterioethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC26H44O4
Molecular Weight425.7
XLogP5.7
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity649
SMILES
[2H]C([2H])([2H])C([2H])([2H])[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
InChI
InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1/i1D3,5D2
InChIKey
ZXERDUOLZKYMJM-QFCIBDECSA-N
Chemical Structure
2D Structure
2D structure of Obeticholic Acid-d5
CAS: 1992000-80-2
CID: 129893314
Formula: C26H44O4
MW: 425.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight425.7
XLogP35.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass425.35534361
Monoisotopic Mass425.35534361
Topological Polar Surface Area77.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity649
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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438533-016-Ethylchenodeoxycholic-d5 Acid
abx1863526-Ethylchenodeoxycholic acid
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sc-4829046-Methylheptanoic Acid Ethyl-d5 Ester
sc-4840396-Methyltetradecanoic acid ethyl ester-d5
4363895-Ethyl-6-hydroxyhexanoic Acid-d5
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