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Steroids and sterols

Methyl allocholate

Also known as 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic acid Methyl ester, allo-Cholanic (5alpha) acid, methyl ester, (R)-methyl 4-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

CAS 861-83-6Formula C25H42O5Molar mass 422.61 g/mol
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Methyl allocholate chemical structure, C25H42O5, CAS 861-83-6
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
861-83-6
Formula
C25H42O5
Molar mass
422.61 g/mol
HS code
291819
Category
Steroids and sterols

What is Methyl allocholate?

Plain description, key identifiers and synonyms

Methyl allocholate is a chemical substance with the molecular formula C25H42O5 and a molar mass of 422.61 g/mol. Its CAS registry number is 861-83-6. The IUPAC name is methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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
861-83-6
Molecular formula
C25H42O5
InChIKey
DLYVTEULDNMQAR-ALWRDVSSSA-N
InChI
InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15-,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
Canonical SMILES
COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(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]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

Synonyms

  • 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic acid Methyl ester
  • allo-Cholanic (5alpha) acid, methyl ester
  • (R)-methyl 4-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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
422.61 g/molcalc.
Exact mass
422.3032 Dacalc.
LogP (octanol/water)
3.54calc.
Topological polar surface area
86.99 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
4calc.
Heavy atoms
30calc.
Rings
4calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.96calc.
Formal charge
0calc.
Stereocentres
11calc.
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 allocholate suppliers

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

Frequently asked questions

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

What is Methyl allocholate?

Methyl allocholate is a chemical substance with the molecular formula C25H42O5 and a molar mass of 422.61 g/mol. Its CAS registry number is 861-83-6.

What is the CAS number of Methyl allocholate?

The CAS registry number of Methyl allocholate is 861-83-6.

What is the molecular formula and weight of Methyl allocholate?

The molecular formula of Methyl allocholate is C25H42O5 and its molar mass is 422.61 g/mol.

Is Methyl allocholate hazardous?

No GHS hazard classification for Methyl allocholate 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 allocholate?

Methyl allocholate 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 allocholate?

Post a free request on CompoundList and suppliers of Methyl allocholate will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Methyl allocholate?

Suppliers quote Methyl allocholate 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 allocholate

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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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