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Alkaloids

Deoxyaconitine

CAS 3175-95-9Formula C34H47NO10Molar mass 629.75 g/mol
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Deoxyaconitine chemical structure, C34H47NO10, CAS 3175-95-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
3175-95-9
Formula
C34H47NO10
Molar mass
629.75 g/mol
HS code
293979
Category
Alkaloids

What is Deoxyaconitine?

Plain description, key identifiers and synonyms

deoxyaconitine has been reported in Aconitum pendulum, Aconitum carmichaelii, and Aconitum kusnezoffii.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1S,2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
CAS number
3175-95-9
Molecular formula
C34H47NO10
InChIKey
PHASMOUKYDUAOZ-AUQPBFSASA-N
InChI
InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1
Canonical SMILES
CCN1CC2(COC)CCC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14
Isomeric SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)COC

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
629.75 g/molcalc.
Exact mass
629.32 Dacalc.
LogP (octanol/water)
1.68calc.
Topological polar surface area
133.2 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
11calc.
Rotatable bonds
9calc.
Heavy atoms
45calc.
Rings
7calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.77calc.
Formal charge
0calc.
Stereocentres
14calc.
Lipinski rule of five
Fails (2 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, O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1

O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1

7 rings, 28 atoms.

175 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.

Deoxyaconitine suppliers

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Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

1 supplier in 1 country

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Deoxyaconitine price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

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Uses and applications

What the substance is used for, by industry and function

Roles

  • eukaryotic metabolite
  • metabolite
  • plant metabolite

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 Deoxyaconitine is traded under.

HS 2939.79Indicative HS code

Alkaloids of vegetal origin, other than cocaine, ecgonine, salts, esters and other derivatives, not elsewhere…

World exports in 2024
$701M
+18.9% vs 2023, imports $830M
2019 to 2024
Top exporters
  1. Switzerland * partner reported25.3%
  2. Germany21.4%
  3. India * partner reported14.9%
Top importers
  1. United States20.9%
  2. Germany14.7%
  3. Italy14.6%

* Partner reported figures, a lower bound.

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

The HS code shown for Deoxyaconitine is indicative (it is known at chapter level only). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Deoxyaconitine?

deoxyaconitine has been reported in Aconitum pendulum, Aconitum carmichaelii, and Aconitum kusnezoffii.

What is the CAS number of Deoxyaconitine?

The CAS registry number of Deoxyaconitine is 3175-95-9.

What is the molecular formula and weight of Deoxyaconitine?

The molecular formula of Deoxyaconitine is C34H47NO10 and its molar mass is 629.75 g/mol.

What is Deoxyaconitine used for?

Known uses and roles of Deoxyaconitine include eukaryotic metabolite, metabolite and plant metabolite.

Is Deoxyaconitine hazardous?

No GHS hazard classification for Deoxyaconitine 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 Deoxyaconitine?

Deoxyaconitine is usually classified under HS code 293979 (Alkaloids, natural or reproduced by synthesis, and their salts, ethers, esters and other…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Deoxyaconitine?

CompoundList lists 1 supplier of Deoxyaconitine 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 Deoxyaconitine?

Suppliers quote Deoxyaconitine 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 Deoxyaconitine

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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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