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Lithocholic acid-2,2,4,4-d₄ - 98 atom% D, high purity , CAS No.83701-16-0

COA

Grade & Purity:

≥98 atom% D,≥95%

Cas Number: 83701-16-0
Molecular Weight: 380.60
MDL number: MFCD00190473
PubChem CID: 16217405

In stock

Item Number

L472053

Grouped product items
SKU	Size	Availability	Price	Qty
L472053-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$129.90

View related series

Apoptosis (4276) Autophagy (1917) Deuterated reagent (109)

Basic Description

Synonyms	(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-hexadecahydro(6,6,8,8-H)-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid \| (R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl-2,2,
Specifications & Purity	≥98 atom% D,≥95%
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Steroids and steroid derivatives
    - Subclass Bile acids, alcohols and derivatives
      - Level5 Hydroxy bile acids, alcohols and derivatives
        Level6 Monohydroxy bile acids, alcohols and derivatives

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives
Subclass	Bile acids, alcohols and derivatives
Intermediate Tree Nodes	Hydroxy bile acids, alcohols and derivatives
Direct Parent	Monohydroxy bile acids, alcohols and derivatives
Alternative Parents	3-alpha-hydroxysteroids Secondary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Monohydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - Hydroxysteroid - 3-alpha-hydroxysteroid - Cyclic alcohol - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Alcohol - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
INCHI	InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1/i10D2,14D2
InChIKey	SMEROWZSTRWXGI-POXZWENPSA-N
Smiles	[H][C@@]12[C@]([C@](CC([2H])([2H])[C@@H](O)C3([2H])[2H])(C)[C@]3([H])CC2)([H])CC[C@@]4(C)[C@@]1([H])CC[C@]4([H])[C@]([H])(C)CCC(O)=O
Isomeric SMILES	[2H]C1(C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC[C@@H]2C([C@@H]1O)([2H])[2H])CC[C@@H]4[C@H](C)CCC(=O)O)C)C)[2H]
Alternate CAS	434-13-9（unlabelled）
Molecular Weight	380.60
Reaxy-Rn	2818923
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2818923&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

2 results found

Lot Number	Certificate Type	Date	Item
E2520528	Certificate of Analysis	May 08, 2025	L472053
E2520530	Certificate of Analysis	Apr 01, 2025	L472053

Chemical and Physical Properties

Molecular Weight	380.600 g/mol
XLogP3	6.300
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	380.323 Da
Monoisotopic Mass	380.323 Da
Topological Polar Surface Area	57.500 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	574.000
Isotope Atom Count	4
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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