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Isotope-labelled compounds

Methyl desoxycholate-d5

Also known as Methyl 7-Deoxycholate-d5, (3a,5ss,12a)-3,12-Dihydroxy-cholan-2,2,3,4,4-d5-24-oic Acid Methyl Ester, Deoxycholic-d5 Acid Methyl Ester, Methyl 7-Deoxycholate-d5,, Methyl (3alpha,5beta,8xi,9xi,12alpha)-3,12-dihydroxy(2,2,3,4,4-~2~H_5_)cholan-24-oate

CAS 52840-15-0Formula C25H42O4Molar mass 411.64 g/mol
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Methyl desoxycholate-d5 chemical structure, C25H42O4, CAS 52840-15-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
52840-15-0
Formula
C25H42O4
Molar mass
411.64 g/mol
HS code
284590
Category
Isotope-labelled compounds

What is Methyl desoxycholate-d5?

Plain description, key identifiers and synonyms

Methyl desoxycholate-d5 is a chemical substance with the molecular formula C25H42O4 and a molar mass of 411.64 g/mol. Its CAS registry number is 52840-15-0. The IUPAC name is methyl (4R)-4-[(3R,5R,10S,12S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3,12-dihydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
methyl (4R)-4-[(3R,5R,10S,12S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3,12-dihydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CAS number
52840-15-0 CAS number cross-checked
Molecular formula
C25H42O4
InChIKey
ZHUOOEGSSFNTNP-HDOOTMMTSA-N
InChI
InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18?,19-,20+,21?,22+,24+,25-/m1/s1/i11D2,13D2,17D
Canonical SMILES
COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
Isomeric SMILES
[2H][C@]1(C(C[C@]2([C@@H](C1([2H])[2H])CCC3C2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)OC)C)O)C)([2H])[2H])O

Synonyms

  • Methyl 7-Deoxycholate-d5
  • (3a,5ss,12a)-3,12-Dihydroxy-cholan-2,2,3,4,4-d5-24-oic Acid Methyl Ester, Deoxycholic-d5 Acid Methyl Ester, Methyl 7-Deoxycholate-d5,
  • Methyl (3alpha,5beta,8xi,9xi,12alpha)-3,12-dihydroxy(2,2,3,4,4-~2~H_5_)cholan-24-oate
  • Methyl (9xi)-3alpha,12alpha-dihydroxy(2,2,3,4,4-~2~H_5_)-5beta,8xi-cholan-24-oate

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
411.64 g/molcalc.
Exact mass
411.3397 Dacalc.
LogP (octanol/water)
4.57calc.
Topological polar surface area
66.76 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
4calc.
Heavy atoms
29calc.
Rings
4calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.96calc.
Formal charge
0calc.
Stereocentres
10calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, C1CCC2C(C1)CCC1C3CCCC3CCC21

C1CCC2C(C1)CCC1C3CCCC3CCC21

4 rings, 17 atoms.

1,694 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Methyl desoxycholate-d5 suppliers

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Methyl desoxycholate-d5 price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Methyl desoxycholate-d5 is traded under.

HS 2845.90Indicative HS code

Compounds, inorganic or organic, of such isotopes, whether or not chemically defined

World exports in 2024
$2.67B
+19.0% vs 2023, imports $1.67B
2019 to 2024
Top exporters
  1. Ireland55.3%
  2. Hong Kong11.8%
  3. United States10.7%
Top importers
  1. China24.3%
  2. Ireland21.9%
  3. South Korea13.3%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Methyl desoxycholate-d5 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Methyl desoxycholate-d5, based on the data on this page

What is Methyl desoxycholate-d5?

Methyl desoxycholate-d5 is a chemical substance with the molecular formula C25H42O4 and a molar mass of 411.64 g/mol. Its CAS registry number is 52840-15-0.

What is the CAS number of Methyl desoxycholate-d5?

The CAS registry number of Methyl desoxycholate-d5 is 52840-15-0.

What is the molecular formula and weight of Methyl desoxycholate-d5?

The molecular formula of Methyl desoxycholate-d5 is C25H42O4 and its molar mass is 411.64 g/mol.

What is Methyl desoxycholate-d5 used for?

Known uses and roles of Methyl desoxycholate-d5 include isotope-labelled compounds in research and laboratory.

Is Methyl desoxycholate-d5 hazardous?

No GHS hazard classification for Methyl desoxycholate-d5 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Methyl desoxycholate-d5?

Methyl desoxycholate-d5 is usually classified under HS code 284590 (Isotopes other than those of heading 2844, compounds, inorganic or organic, of such…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Methyl desoxycholate-d5?

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What is the price of Methyl desoxycholate-d5?

Suppliers quote Methyl desoxycholate-d5 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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