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Screening compounds

Hypaconitine

Also known as aconitane-8,13,14,15-tetrol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,6alpha,14alpha,15alpha,16beta)-, 16,16-trimethoxy-4-(methoxymethyl)-20-methyl-,8-acetate benzoate, (1-|A,6-|A,14-|A,15-|A,16-|A)-aconitane-8,13,14,15-tetraol, 8beta-Acetoxy-14alpha-benzoyloxy-N-methyl-13beta,15alpha-dihydroxy- 1alpha,6alpha,16beta-trimethoxy-4beta-(methoxymethyl)aconitane

CAS 6900-87-4Formula C33H45NO10Molar mass 615.72 g/molEC 683-141-6
GHS signal word: Danger. Pictograms: Acute toxicity (severe) 3 suppliers listed
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Hypaconitine chemical structure, C33H45NO10, CAS 6900-87-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
6900-87-4
Formula
C33H45NO10
Molar mass
615.72 g/mol
EC number
683-141-6
HS code
293399
Category
Screening compounds

What is Hypaconitine?

Plain description, key identifiers and synonyms

Hypaconitine has been reported in Aconitum japonicum, Aconitum, and other organisms.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
CAS number
6900-87-4 CAS number cross-checked
EC number
683-141-6
Molecular formula
C33H45NO10
UNII
5207313N6E
MDL number
MFCD11041032
InChIKey
FIDOCHXHMJHKRW-FBYRGYIKSA-N
InChI
InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1
Canonical SMILES
COCC12CCC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C13)C4N(C)C2
Isomeric SMILES
CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)C)OC)COC)OC

Synonyms

  • aconitane-8,13,14,15-tetrol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,6alpha,14alpha,15alpha,16beta)-
  • 16,16-trimethoxy-4-(methoxymethyl)-20-methyl-,8-acetate benzoate, (1-|A,6-|A,14-|A,15-|A,16-|A)-aconitane-8,13,14,15-tetraol
  • 8beta-Acetoxy-14alpha-benzoyloxy-N-methyl-13beta,15alpha-dihydroxy- 1alpha,6alpha,16beta-trimethoxy-4beta-(methoxymethyl)aconitane
  • Aconitane-8,13,14,15-tetraol, 16,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate benzoate, (1-alpha,6-alpha,14-alpha,15-alpha,16-beta)-
  • Aconitane-8,13,14,15-tetrol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,6alpha,14alpha,15alpha,16.beta.)-

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
615.72 g/molcalc.
Exact mass
615.3043 Dacalc.
LogP (octanol/water)
1.29calc.
Topological polar surface area
133.2 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
11calc.
Rotatable bonds
8calc.
Heavy atoms
44calc.
Rings
7calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.76calc.
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

GHS signal word
Danger
GHS06: Acute toxicity (severe)
Acute toxicity (severe)

Hazard statements

  • H300 + H330Fatal if swallowed. Fatal if inhaled.
  • H300Fatal if swallowed.
  • H330Fatal if inhaled.
Precautionary statements (14)
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P284In case of inadequate ventilation wear respiratory protection.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P316Get emergency medical help immediately.
  • P320Specific treatment is urgent (see supplemental first aid instructions on the label).
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Hypaconitine suppliers

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All 3 suppliers

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

3 suppliers in 2 countries

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Hypaconitine 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

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 Hypaconitine is traded under.

HS 2933.99Indicative HS code

Heterocyclic compounds with nitrogen hetero-atom(s) only, other

World exports in 2024
$12.1B
−31.0% vs 2023, imports $28.8B
2019 to 2024
Top exporters
  1. China30.5%
  2. India * partner reported16.3%
  3. Ireland9.0%
Top importers
  1. Slovenia31.7%
  2. Italy24.2%
  3. United States5.0%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Hypaconitine?

Hypaconitine has been reported in Aconitum japonicum, Aconitum, and other organisms.

What is the CAS number of Hypaconitine?

The CAS registry number of Hypaconitine is 6900-87-4.

What is the molecular formula and weight of Hypaconitine?

The molecular formula of Hypaconitine is C33H45NO10 and its molar mass is 615.72 g/mol.

What is Hypaconitine used for?

Known uses and roles of Hypaconitine include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Hypaconitine hazardous?

Hypaconitine carries the GHS signal word "Danger". Main hazards: fatal if swallowed. fatal if inhaled, fatal if swallowed, fatal if inhaled. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Hypaconitine?

Hypaconitine is usually classified under HS code 293399 (Heterocyclic compounds with nitrogen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Hypaconitine?

CompoundList lists 3 suppliers of Hypaconitine in China and United States. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Hypaconitine?

Suppliers quote Hypaconitine 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 Hypaconitine

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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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