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Screening compounds

Herqueline

Also known as Herquline, (2S,3R,7R,8R,14S,17S)-15-methyl-1,15-diazapentacyclo[12.3.1.13,17.18,12.02,7]icos-12(20)-ene-6,9-dione, (2S,3R,7R,8R,14S,17S)-15-methyl-1,15-diazapentacyclo(12.3.1.13,17.18,12.02,7)icos-12(20)-ene-6,9-dione

CAS 71812-08-3Formula C19H26N2O2Molar mass 314.43 g/mol
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Herqueline chemical structure, C19H26N2O2, CAS 71812-08-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
71812-08-3
Formula
C19H26N2O2
Molar mass
314.43 g/mol
HS code
293359
Category
Screening compounds

What is Herqueline?

Plain description, key identifiers and synonyms

Herquline A is an alkaloid, an organic heteropentacyclic compound, a cyclic ketone and a tertiary amino compound. It has a role as an antiviral agent, a platelet aggregation inhibitor and a Penicillium metabolite. It is a conjugate base of a herquline A(1+).

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S,3R,7R,8R,14S,17S)-15-methyl-1,15-diazapentacyclo[12.3.1.13,17.18,12.02,7]icos-12(20)-ene-6,9-dione
CAS number
71812-08-3 CAS number cross-checked
Molecular formula
C19H26N2O2
InChIKey
UFKNDVKQCSBIQE-OCANJJRCSA-N
InChI
InChI=1S/C19H26N2O2/c1-20-9-14-8-12-3-5-17(23)18-15-7-11(2-4-16(15)22)6-13(20)10-21(14)19(12)18/h7,12-15,18-19H,2-6,8-10H2,1H3/t12-,13+,14+,15+,18+,19+/m1/s1
Canonical SMILES
CN1CC2CC3CCC(=O)C4C5C=C(CCC5=O)CC1CN2C34
Isomeric SMILES
CN1C[C@@H]2C[C@H]3CCC(=O)[C@H]4[C@H]3N2C[C@@H]1CC5=C[C@H]4C(=O)CC5

Synonyms

  • Herquline
  • (2S,3R,7R,8R,14S,17S)-15-methyl-1,15-diazapentacyclo[12.3.1.13,17.18,12.02,7]icos-12(20)-ene-6,9-dione
  • (2S,3R,7R,8R,14S,17S)-15-methyl-1,15-diazapentacyclo(12.3.1.13,17.18,12.02,7)icos-12(20)-ene-6,9-dione
  • Herquline A
  • Herquiline
  • (2S,11R,11aR,14aR,14bS)-16-Methyldodecahydro-4H-5,2-(epiminomethano)-11,7-(metheno)azacycloundecino[3,2,1-hi]indole-10,12-dione
  • (2S,5S,11R,11aR,14aR,14bS)-16-methyldodecahydro-4H-5,2-(epiminomethano)-11,7-(metheno)azacycloundecino[3,2,1-hi]indole-10,12-dione

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
314.43 g/molcalc.
Exact mass
314.1994 Dacalc.
LogP (octanol/water)
1.65calc.
Topological polar surface area
40.62 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
0calc.
Heavy atoms
23calc.
Rings
5calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.79calc.
Formal charge
0calc.
Stereocentres
6calc.
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, O=C1CCC2=CC1C1C(=O)CCC3CC4CNC(C2)CN4C31

O=C1CCC2=CC1C1C(=O)CCC3CC4CNC(C2)CN4C31

5 rings, 22 atoms.

No other chemical in our database has 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.

Herqueline suppliers

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Herqueline 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

  • Penicillium metabolite
  • antimicrobial agent
  • antiviral agent
  • eukaryotic metabolite
  • fungal metabolite
  • hematologic agent
  • metabolite
  • pharmaceutical
  • platelet aggregation inhibitor

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 Herqueline is traded under.

HS 2933.59Indicative HS code

Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other

World exports in 2024
$18.4B
+10.5% vs 2023, imports $24.8B
2019 to 2024
Top exporters
  1. Ireland43.6%
  2. Switzerland * partner reported26.3%
  3. China7.9%
Top importers
  1. Slovenia30.3%
  2. United States30.1%
  3. Germany15.3%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Herqueline?

Herquline A is an alkaloid, an organic heteropentacyclic compound, a cyclic ketone and a tertiary amino compound. It has a role as an antiviral agent, a platelet aggregation inhibitor and a Penicillium metabolite. It is a conjugate base of a herquline A(1+).

What is the CAS number of Herqueline?

The CAS registry number of Herqueline is 71812-08-3.

What is the molecular formula and weight of Herqueline?

The molecular formula of Herqueline is C19H26N2O2 and its molar mass is 314.43 g/mol.

What is Herqueline used for?

Known uses and roles of Herqueline include building blocks in research and laboratory, screening compounds in research and laboratory, penicillium metabolite, antimicrobial agent, antiviral agent and 6 more.

Is Herqueline hazardous?

No GHS hazard classification for Herqueline 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 Herqueline?

Herqueline is usually classified under HS code 293359 (Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Herqueline?

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

What is the price of Herqueline?

Suppliers quote Herqueline 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 Herqueline

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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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