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Screening compounds

Alstonine

Also known as 3,4,5,6,16,17-Hexadehydro-16-(methoxycarbonyl)-19alpha-methyl-20alpha-oxayohimbanium, (4S,4aS,14aS)-1-(methoxycarbonyl)-4-methyl-4a,5,14,14a-tetrahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizin-6-ium-13-ide, alstonin

CAS 642-18-2Formula C21H20N2O3Molar mass 348.40 g/mol
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Alstonine chemical structure, C21H20N2O3, CAS 642-18-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
642-18-2
Formula
C21H20N2O3
Molar mass
348.40 g/mol
HS code
293499
Category
Screening compounds

What is Alstonine?

Plain description, key identifiers and synonyms

Alstonine is an indole alkaloid with formula C21H20N2O3, isolated from several Rauvolfia species and exhibits antipsychotic activity. It has a role as an antipsychotic agent. It is a methyl ester, a zwitterion, an organic heteropentacyclic compound and an indole alkaloid. It is a conjugate base of an alstonine(1+).

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
methyl (15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
CAS number
642-18-2
Molecular formula
C21H20N2O3
UNII
SB0M27Q90X
InChIKey
WYTGDNHDOZPMIW-RCBQFDQVSA-N
InChI
InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1
Canonical SMILES
COC(=O)C1=COC(C)C2Cn3ccc4c5ccccc5nc-4c3CC12
Isomeric SMILES
C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC

Synonyms

  • 3,4,5,6,16,17-Hexadehydro-16-(methoxycarbonyl)-19alpha-methyl-20alpha-oxayohimbanium
  • (4S,4aS,14aS)-1-(methoxycarbonyl)-4-methyl-4a,5,14,14a-tetrahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizin-6-ium-13-ide
  • alstonin
  • 20alpha-Oxayohimbanium, 3,4,5,6,16,17-hexadehydro-16-(methoxycarbonyl)-19alpha-methyl-
  • methyl (15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
  • Alstonine, hydroxide, inner salt
  • (19alpha,20alpha)-16-(methoxycarbonyl)-19-methyl-3,4,5,6,16,17-hexadehydro-18-oxayohimban-4-ium-1-ide
  • 16-(Methoxycarbonyl)-19alpha-methyl-20alpha-3,4,5,6,16,17-hexadehydro-18-oxayohimban-4-ium-1-ide
  • Oxayohimbanium, 3,4,5,6,16,17-hexadehydro-16-(methoxycarbonyl)-19-methyl-, inner salt, (19alpha,20.alpha.)-
  • Oxayohimbanium, 3,4,5,6,16,17-hexadehydro-16-(methoxycarbonyl)-19-methyl-, inner salt, (19alpha,20alpha)-

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
348.40 g/molcalc.
Exact mass
348.1474 Dacalc.
LogP (octanol/water)
3.41calc.
Topological polar surface area
53.35 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
1calc.
Heavy atoms
26calc.
Rings
5calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.33calc.
Formal charge
0calc.
Stereocentres
3calc.
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, C1=CC2Cc3c4nc5ccccc5c-4ccn3CC2CO1

C1=CC2Cc3c4nc5ccccc5c-4ccn3CC2CO1

5 rings, 21 atoms.

6 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.

Alstonine suppliers

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Where suppliers are based

1 supplier in 1 country

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Alstonine 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

Roles

  • antipsychotic agent
  • central nervous system depressant
  • central nervous system drug
  • pharmaceutical
  • psychotropic drug
  • tranquilizing drug

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 Alstonine is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

Quick answers about Alstonine, based on the data on this page

What is Alstonine?

Alstonine is an indole alkaloid with formula C21H20N2O3, isolated from several Rauvolfia species and exhibits antipsychotic activity. It has a role as an antipsychotic agent. It is a methyl ester, a zwitterion, an organic heteropentacyclic compound and an indole alkaloid. It is a conjugate base of an alstonine(1+).

What is the CAS number of Alstonine?

The CAS registry number of Alstonine is 642-18-2.

What is the molecular formula and weight of Alstonine?

The molecular formula of Alstonine is C21H20N2O3 and its molar mass is 348.40 g/mol.

What is Alstonine used for?

Known uses and roles of Alstonine include building blocks in research and laboratory, screening compounds in research and laboratory, antipsychotic agent, central nervous system depressant, central nervous system drug and 3 more.

Is Alstonine hazardous?

No GHS hazard classification for Alstonine 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 Alstonine?

Alstonine is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Alstonine?

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

Where can I buy Alstonine in India?

1 supplier in India list Alstonine on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of Alstonine?

Suppliers quote Alstonine 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 Alstonine

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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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