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Heterocyclic compounds

Ligularidine

Also known as Crotaverrine acetate, O-Acetylcrotaverrine, [(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

CAS 60872-63-1Formula C21H29NO7Molar mass 407.46 g/mol
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Ligularidine chemical structure, C21H29NO7, CAS 60872-63-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
60872-63-1
Formula
C21H29NO7
Molar mass
407.46 g/mol
HS code
293499
Category
Heterocyclic compounds

What is Ligularidine?

Plain description, key identifiers and synonyms

Ligularidine has been reported in Ligularia dentata, Pittocaulon bombycophole, and Pittocaulon filare.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
CAS number
60872-63-1 CAS number cross-checked
Molecular formula
C21H29NO7
InChIKey
ZOIAVVNLMDKOIV-BPYQQJMWSA-N
InChI
InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6+,16-7-/t13-,17-,21+/m1/s1
Canonical SMILES
CC=C1CC(C)C(C)(OC(C)=O)C(=O)OCC2=CCN(C)CCC(OC1=O)C2=O
Isomeric SMILES
C/C=C/1\C[C@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C

Synonyms

  • Crotaverrine acetate
  • O-Acetylcrotaverrine
  • [(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
  • (12-beta,15E)-12-(Acetyloxy)-4-methyl-4,8-secosenecionan-8,11,16-trione
  • 4,8-Secosenecionan-8,11,16-trione, 12-(acetyloxy)-4-methyl-, (12-beta,15E)-
  • ((1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo(9.5.1)heptadec-11-en-7-yl) acetate
  • Neoligularidine

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
407.46 g/molcalc.
Exact mass
407.1944 Dacalc.
LogP (octanol/water)
1.58calc.
Topological polar surface area
99.21 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
8calc.
Rotatable bonds
1calc.
Heavy atoms
29calc.
Rings
2calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.62calc.
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, C=C1CCCC(=O)OCC2=CCNCCC(OC1=O)C2=O

C=C1CCCC(=O)OCC2=CCNCCC(OC1=O)C2=O

2 rings, 21 atoms.

13 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.

Ligularidine suppliers

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Ligularidine 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

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

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 Ligularidine 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 Ligularidine is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Ligularidine?

Ligularidine has been reported in Ligularia dentata, Pittocaulon bombycophole, and Pittocaulon filare.

What is the CAS number of Ligularidine?

The CAS registry number of Ligularidine is 60872-63-1.

What is the molecular formula and weight of Ligularidine?

The molecular formula of Ligularidine is C21H29NO7 and its molar mass is 407.46 g/mol.

Is Ligularidine hazardous?

No GHS hazard classification for Ligularidine 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 Ligularidine?

Ligularidine 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 Ligularidine?

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What is the price of Ligularidine?

Suppliers quote Ligularidine 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 Ligularidine

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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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