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Screening compounds

Rubropunctamine

Also known as (9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-7H-furo[3,2-g]isoquinoline-2,9-dione, (3E,9aR)-3-(1-hydroxyhexylidene)-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinoline-2,9-dione, Rubropunctatamine

CAS 514-66-9Formula C21H23NO4Molar mass 353.42 g/mol
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Rubropunctamine chemical structure, C21H23NO4, CAS 514-66-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
514-66-9
Formula
C21H23NO4
Molar mass
353.42 g/mol
HS code
293499
Category
Screening compounds

What is Rubropunctamine?

Plain description, key identifiers and synonyms

Rubropunctamine is a chemical substance with the molecular formula C21H23NO4 and a molar mass of 353.42 g/mol. Its CAS registry number is 514-66-9. The IUPAC name is (3E,9aR)-3-(1-hydroxyhexylidene)-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinoline-2,9-dione.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(3E,9aR)-3-(1-hydroxyhexylidene)-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinoline-2,9-dione
CAS number
514-66-9
Molecular formula
C21H23NO4
UNII
9V5YX79WBR
InChIKey
WTEXYKPGDKLLCW-CLFFMEQDSA-N
InChI
InChI=1S/C21H23NO4/c1-4-6-7-9-17(23)18-16-11-13-10-14(8-5-2)22-12-15(13)19(24)21(16,3)26-20(18)25/h5,8,10-12,23H,4,6-7,9H2,1-3H3/b8-5+,18-17+/t21-/m1/s1
Canonical SMILES
CC=Cc1cc2c(cn1)C(=O)C1(C)OC(=O)C(=C(O)CCCCC)C1=C2
Isomeric SMILES
CCCCC/C(=C\1/C2=CC3=CC(=NC=C3C(=O)[C@@]2(OC1=O)C)/C=C/C)/O

Synonyms

  • (9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-7H-furo[3,2-g]isoquinoline-2,9-dione
  • (3E,9aR)-3-(1-hydroxyhexylidene)-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinoline-2,9-dione
  • Rubropunctatamine
  • (R,E)-3-hexanoyl-9a-methyl-6-(prop-1-en-1-yl)furo[3,2-g]isoquinoline-2,9(7H,9aH)-dione
  • Furo[3,2-g]isoquinoline-2,9(7H,9aH)-dione, 9a-methyl-3-(1-oxohexyl)-6-(1E)-1-propen-1-yl-, (9aR)-
  • (9aR)-3-hexanoyl-9a-methyl-6-[(1E)-prop-1-en-1-yl]furo[3,2-g]isoquinoline-2,9(7H,9aH)-dione
  • (9aR)-9a-Methyl-3-(1-oxohexyl)-6-(1E)-1-propen-1-ylfuro[3,2-g]isoquinoline-2,9(7H,9aH)-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
353.42 g/molcalc.
Exact mass
353.1627 Dacalc.
LogP (octanol/water)
4.4calc.
Topological polar surface area
76.49 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
5calc.
Heavy atoms
26calc.
Rings
3calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.38calc.
Formal charge
0calc.
Stereocentres
1calc.
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=C1C(=O)OC2C(=O)c3cnccc3C=C12

C=C1C(=O)OC2C(=O)c3cnccc3C=C12

3 rings, 16 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.

Rubropunctamine suppliers

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

Frequently asked questions

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

What is Rubropunctamine?

Rubropunctamine is a chemical substance with the molecular formula C21H23NO4 and a molar mass of 353.42 g/mol. Its CAS registry number is 514-66-9. The IUPAC name is (3E,9aR)-3-(1-hydroxyhexylidene)-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinoline-2,9-dione.

What is the CAS number of Rubropunctamine?

The CAS registry number of Rubropunctamine is 514-66-9.

What is the molecular formula and weight of Rubropunctamine?

The molecular formula of Rubropunctamine is C21H23NO4 and its molar mass is 353.42 g/mol.

What is Rubropunctamine used for?

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

Is Rubropunctamine hazardous?

No GHS hazard classification for Rubropunctamine 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 Rubropunctamine?

Rubropunctamine 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 Rubropunctamine?

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What is the price of Rubropunctamine?

Suppliers quote Rubropunctamine 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

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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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