CompoundList
Sign in
Alkaloids

Wilforidine

CAS 98618-76-9Formula C36H45NO18Molar mass 779.75 g/mol
Get quotes Safety data
Wilforidine chemical structure, C36H45NO18, CAS 98618-76-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
98618-76-9
Formula
C36H45NO18
Molar mass
779.75 g/mol
HS code
293979
Category
Alkaloids

What is Wilforidine?

Plain description, key identifiers and synonyms

Wilforidine is a dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C36H45NO18 originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a pyridine alkaloid, an organic heteropentacyclic compound, an acetate ester, a macrocyclic lactone and a dihydroagarofuran sesquiterpenoid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1S,3R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
CAS number
98618-76-9
Molecular formula
C36H45NO18
InChIKey
YISOUQSWAUFAAP-YIUQJZNOSA-N
InChI
InChI=1S/C36H45NO18/c1-16(38)48-15-35-28(52-19(4)41)24(43)27-34(8,47)36(35)26(51-18(3)40)23(25(50-17(2)39)29(35)53-20(5)42)33(7,55-36)14-49-30(44)21-10-9-13-37-22(21)11-12-32(6,46)31(45)54-27/h9-10,13,23-29,43,46-47H,11-12,14-15H2,1-8H3/t23-,24+,25-,26-,27+,28+,29-,32?,33+,34+,35+,36+/m1/s1
Canonical SMILES
CC(=O)OCC12C(OC(C)=O)C(O)C3OC(=O)C(C)(O)CCc4ncccc4C(=O)OCC4(C)OC1(C(OC(C)=O)C4C(OC(C)=O)C2OC(C)=O)C3(C)O
Isomeric SMILES
CC(=O)OC[C@@]12[C@H]([C@H]([C@H]3[C@]([C@@]14[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)[C@@](O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)O)OC(=O)C

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
779.75 g/molcalc.
Exact mass
779.2637 Dacalc.
LogP (octanol/water)
-0.59calc.
Topological polar surface area
266.9 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
19calc.
Rotatable bonds
6calc.
Heavy atoms
55calc.
Rings
5calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.67calc.
Formal charge
0calc.
Stereocentres
12calc.
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=C1CCCc2ncccc2C(=O)OCC2OC34CC(CCC3CCC2C4)O1

O=C1CCCc2ncccc2C(=O)OCC2OC34CC(CCC3CCC2C4)O1

5 rings, 28 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.

Wilforidine suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

No supplier listings yet

Post one free request and suppliers who make or trade Wilforidine can send you quotes. Your contact details stay private until you accept a quote.

Request quotesSell this chemical

Wilforidine 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.

Get latest price

Uses and applications

What the substance is used for, by industry and function

Roles

  • animal metabolite
  • eukaryotic metabolite
  • human metabolite
  • human xenobiotic metabolite
  • mammalian metabolite
  • metabolite
  • plant metabolite
  • xenobiotic 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 Wilforidine 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 Wilforidine is indicative (it is known at chapter level only). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Wilforidine?

Wilforidine is a dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C36H45NO18 originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and a human xenobiotic metabolite.

What is the CAS number of Wilforidine?

The CAS registry number of Wilforidine is 98618-76-9.

What is the molecular formula and weight of Wilforidine?

The molecular formula of Wilforidine is C36H45NO18 and its molar mass is 779.75 g/mol.

What is Wilforidine used for?

Known uses and roles of Wilforidine include cooling agents in flavors and fragrances, animal metabolite, eukaryotic metabolite, human metabolite, human xenobiotic metabolite and 4 more.

Is Wilforidine hazardous?

No GHS hazard classification for Wilforidine 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 Wilforidine?

Wilforidine 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 Wilforidine?

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

What is the price of Wilforidine?

Suppliers quote Wilforidine 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 Wilforidine

Get quotes for Wilforidine

Post one free request with your grade, quantity and destination. Matching suppliers send quotes you can compare side by side.
Post a request Sell Wilforidine
Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
Embed this structure on your websiteShow code

Paste this code into your page to show the 2D structure of Wilforidine with a 3D view, its CAS number where known and a link back to this page. Free to use with the link kept.

<iframe src="https://www.compoundlist.com/embed/structure/wilforidine-98618-76-9" title="Wilforidine structure on CompoundList" width="360" height="420" style="border:1px solid #E7E2DA;border-radius:12px;max-width:100%" loading="lazy" referrerpolicy="strict-origin-when-cross-origin"></iframe>
Preview the embed

Explore more in Alkaloids or HS code 293979

Price on request
Free quotes, contact stays private
Get quotes