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Impurities and reference standards

Methyl lithocholate

Also known as Lithocholic acid, methyl ester, Methyl 3alpha-hydroxy-5beta-cholan-24-oate, lithocholic acid methyl ester

CAS 1249-75-8Formula C25H42O3Molar mass 390.61 g/molEC 215-002-9
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Methyl lithocholate chemical structure, C25H42O3, CAS 1249-75-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1249-75-8
Formula
C25H42O3
Molar mass
390.61 g/mol
EC number
215-002-9
HS code
291819
Category
Impurities and reference standards

What is Methyl lithocholate?

Plain description, key identifiers and synonyms

Methyl lithocholate is a chemical substance with the molecular formula C25H42O3 and a molar mass of 390.61 g/mol. Its CAS registry number is 1249-75-8. The IUPAC name is methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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
1249-75-8
EC number
215-002-9
Molecular formula
C25H42O3
InChIKey
YXZVCZUDUJEPPK-ULCLHEGSSA-N
InChI
InChI=1S/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,24+,25-/m1/s1
Canonical SMILES
COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
Isomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C

Synonyms

  • Lithocholic acid, methyl ester
  • Methyl 3alpha-hydroxy-5beta-cholan-24-oate
  • lithocholic acid methyl ester
  • Methyl 3alpha-hydroxy-5beta-cholanoate
  • Cholan-24-oic acid, methyl ester, (3alpha,5beta)-
  • Methyl isolithocholate
  • Deoxycholic Acid Impurity 91
  • Methyl 3-hydroxycholan-24-oate #
  • 5beta-Cholan-24-oic acid, 3alpha-hydroxy-, methyl ester
  • Cholan-24-oic acid, 3-hydroxy-, methyl ester, (3alpha,5beta)-
  • methyl (R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

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
390.61 g/molcalc.
Exact mass
390.3134 Dacalc.
LogP (octanol/water)
5.6calc.
Topological polar surface area
46.53 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
4calc.
Heavy atoms
28calc.
Rings
4calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.96calc.
Formal charge
0calc.
Stereocentres
9calc.
Lipinski rule of five
Passes (1 violation)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 lithocholate suppliers

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Methyl lithocholate 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 lithocholate 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 lithocholate is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Methyl lithocholate?

Methyl lithocholate is a chemical substance with the molecular formula C25H42O3 and a molar mass of 390.61 g/mol. Its CAS registry number is 1249-75-8.

What is the CAS number of Methyl lithocholate?

The CAS registry number of Methyl lithocholate is 1249-75-8.

What is the molecular formula and weight of Methyl lithocholate?

The molecular formula of Methyl lithocholate is C25H42O3 and its molar mass is 390.61 g/mol.

Is Methyl lithocholate hazardous?

No GHS hazard classification for Methyl lithocholate 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 lithocholate?

Methyl lithocholate 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 lithocholate?

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What is the price of Methyl lithocholate?

Suppliers quote Methyl lithocholate 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 lithocholate

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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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