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Impurities and reference standards

Methyl deoxycholate

Also known as Methyl desoxycholate, Deoxycholic Acid Methyl Ester, Methyl 7-desoxycholate

CAS 3245-38-3Formula C25H42O4Molar mass 406.61 g/molEC 221-819-1
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Methyl deoxycholate chemical structure, C25H42O4, CAS 3245-38-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
3245-38-3
Formula
C25H42O4
Molar mass
406.61 g/mol
EC number
221-819-1
HS code
291819
Category
Impurities and reference standards

What is Methyl deoxycholate?

Plain description, key identifiers and synonyms

Deoxycholic acid methyl ester is a cholanoid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CAS number
3245-38-3 CAS number cross-checked
EC number
221-819-1
Molecular formula
C25H42O4
UNII
H1C2TVP7AQ
MDL number
MFCD00046270
InChIKey
ZHUOOEGSSFNTNP-JMKDMENQSA-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
Canonical SMILES
COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
Isomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

Synonyms

  • Methyl desoxycholate
  • Deoxycholic Acid Methyl Ester
  • Methyl 7-desoxycholate
  • Deoxycholic acid, methyl ester
  • Methyl 3alpha,12alpha-dihydroxy-5beta-cholan-24-oate
  • Methyl 3alpha,12alpha-dihydroxy-5beta-cholanoate
  • 5beta-Cholan-24-oic acid, 3alpha,12alpha-dihydroxy-, methyl ester
  • Methyl 3,12-dihydroxycholan-24-oate, (3alpha,5beta,12alpha)-
  • Methyl 7-Deoxycholate
  • Cholan-24-oic acid, 3,12-dihydroxy-, methyl ester, (3alpha,5beta,12alpha)-
  • (R)-methyl 4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
  • methyl (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
  • methyl 4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetrac yclo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate
  • Methyl (R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
  • Deoxycholic Acid Impurity 27
  • Methyl 3-alpha,12-alpha-dihydroxy-5-beta-cholan-24-oate
  • 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid methyl ester
  • Cholan-24-oic acid, 3,12-dihydroxy-, methyl ester, (3a,5b,12a)-
  • (3a,5b,12a)-3,12-Dihydroxy-cholan-24-oic acid methyl ester
  • Cholan-24-oic acid,12-dihydroxy-, methyl ester, (3alpha,5beta,12alpha)-

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
406.61 g/molcalc.
Exact mass
406.3083 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 deoxycholate suppliers

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Where suppliers are based

1 supplier in 1 country

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Methyl deoxycholate 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

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

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 deoxycholate is traded under.

HS 2918.19Indicative HS code

Carboxylic acids with alcohol function but without other oxygen function, their…

World exports in 2024
$1.37B
+0.5% vs 2023, imports $1.18B
2019 to 2024
Top exporters
  1. China23.7%
  2. Italy14.7%
  3. India * partner reported12.0%
Top importers
  1. Germany11.7%
  2. South Korea9.8%
  3. Italy9.6%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

Quick answers about Methyl deoxycholate, based on the data on this page

What is Methyl deoxycholate?

Deoxycholic acid methyl ester is a cholanoid.

What is the CAS number of Methyl deoxycholate?

The CAS registry number of Methyl deoxycholate is 3245-38-3.

What is the molecular formula and weight of Methyl deoxycholate?

The molecular formula of Methyl deoxycholate is C25H42O4 and its molar mass is 406.61 g/mol.

Is Methyl deoxycholate hazardous?

No GHS hazard classification for Methyl deoxycholate 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 deoxycholate?

Methyl deoxycholate is usually classified under HS code 291819 (Carboxylic acids with alcohol function but without other oxygen function, their…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Methyl deoxycholate?

CompoundList lists 1 supplier of Methyl deoxycholate in China. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Methyl deoxycholate?

Suppliers quote Methyl deoxycholate 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

Practical guides that help when you source, ship or handle Methyl deoxycholate

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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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