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Screening compounds

Anadoline

Also known as [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxypentanoate

CAS 28513-29-3Formula C20H31NO7Molar mass 397.47 g/mol
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Anadoline chemical structure, C20H31NO7, CAS 28513-29-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
28513-29-3
Formula
C20H31NO7
Molar mass
397.47 g/mol
HS code
293399
Category
Screening compounds

What is Anadoline?

Plain description, key identifiers and synonyms

Anadoline is a chemical substance with the molecular formula C20H31NO7 and a molar mass of 397.47 g/mol. Its CAS registry number is 28513-29-3. The IUPAC name is [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxypentanoate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxypentanoate
CAS number
28513-29-3
Molecular formula
C20H31NO7
InChIKey
BIKQEQZZNGCJDA-KSIKZPOJSA-N
InChI
InChI=1S/C20H31NO7/c1-5-12(2)19(24)27-10-13(3)18(23)14(4)20(25)28-11-15-6-8-21(26)9-7-16(22)17(15)21/h5-6,13-14,16-18,22-23H,7-11H2,1-4H3/b12-5+/t13?,14-,16-,17-,18+,21?/m1/s1
Canonical SMILES
CC=C(C)C(=O)OCC(C)C(O)C(C)C(=O)OCC1=CC[N+]2([O-])CCC(O)C12
Isomeric SMILES
C/C=C(\C)/C(=O)OCC(C)[C@@H]([C@@H](C)C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O

Synonyms

  • [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxypentanoate

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
397.47 g/molcalc.
Exact mass
397.2101 Dacalc.
LogP (octanol/water)
1.06calc.
Topological polar surface area
116.1 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
8calc.
Heavy atoms
28calc.
Rings
2calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.7calc.
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, C1=CC2CCCN2C1

C1=CC2CCCN2C1

2 rings, 8 atoms, the 2,3,5,7A-Tetrahydro-1H-pyrrolizine ring system.

130 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.

Anadoline suppliers

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

Frequently asked questions

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

What is Anadoline?

Anadoline is a chemical substance with the molecular formula C20H31NO7 and a molar mass of 397.47 g/mol. Its CAS registry number is 28513-29-3. The IUPAC name is [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxypentanoate.

What is the CAS number of Anadoline?

The CAS registry number of Anadoline is 28513-29-3.

What is the molecular formula and weight of Anadoline?

The molecular formula of Anadoline is C20H31NO7 and its molar mass is 397.47 g/mol.

What is Anadoline used for?

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

Is Anadoline hazardous?

No GHS hazard classification for Anadoline 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 Anadoline?

Anadoline 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 Anadoline?

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

What is the price of Anadoline?

Suppliers quote Anadoline 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 Anadoline

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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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