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Alkaloids

Ergosine

Also known as alpha-Ergosine, (5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-3',6',18-trioxoergotaman, 12'-hydroxy-2'-methyl-5' alpha-(2-methylpropyl)-8 alpha-ergotaman-3',6',18-trione

CAS 561-94-4Formula C30H37N5O5Molar mass 547.66 g/molEC 209-226-6
GHS signal word: Danger. Pictograms: Acute toxicity (severe)
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Ergosine chemical structure, C30H37N5O5, CAS 561-94-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
561-94-4
Formula
C30H37N5O5
Molar mass
547.66 g/mol
EC number
209-226-6
HS code
293980
Category
Alkaloids

What is Ergosine?

Plain description, key identifiers and synonyms

Ergosine is an ergot alkaloid isolated from the fungus Epichloe typhina. It has a role as a fungal metabolite. It derives from a hydride of an ergotaman.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CAS number
561-94-4 CAS number cross-checked
EC number
209-226-6
Molecular formula
C30H37N5O5
UNII
6WF908487H
InChIKey
NESVMZOPWPCFAU-ZPRCMDFASA-N
InChI
InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1
Canonical SMILES
CC(C)CC1C(=O)N2CCCC2C2(O)OC(C)(NC(=O)C3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)C(=O)N12
Isomeric SMILES
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

Synonyms

  • alpha-Ergosine
  • (5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-3',6',18-trioxoergotaman
  • 12'-hydroxy-2'-methyl-5' alpha-(2-methylpropyl)-8 alpha-ergotaman-3',6',18-trione
  • (5'alpha)-12'-hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman
  • (5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione
  • ergosin
  • Ergosine (Ergoclavine)
  • 4-25-00-00961 (Beilstein Handbook Reference)
  • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'-alpha)-
  • 12'-Hydroxy-2'-methyl-5'alpha-(2-methylpropyl)-3',6',18-trioxoergotaman

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
547.66 g/molcalc.
Exact mass
547.2795 Dacalc.
LogP (octanol/water)
1.79calc.
Topological polar surface area
118.2 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
4calc.
Heavy atoms
40calc.
Rings
7calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.57calc.
Formal charge
0calc.
Stereocentres
6calc.
Lipinski rule of five
Passes (1 violation)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=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1

O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1

7 rings, 33 atoms.

61 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS06: Acute toxicity (severe)
Acute toxicity (severe)

Hazard statements

  • H301Toxic if swallowed.
Precautionary statements (7)
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Ergosine suppliers

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Ergosine 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

  • eukaryotic metabolite
  • fungal metabolite
  • 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 Ergosine is traded under.

HS 2939.80Indicative HS code

Natural or reproduced by synthesis, and their salts, esters and other derivatives not elsewhere classified…

World exports in 2024
$49.3M
+13.2% vs 2023, imports $61.4M
2019 to 2024
Top exporters
  1. China31.7%
  2. India * partner reported23.1%
  3. South Africa7.8%
Top importers
  1. Austria28.6%
  2. United States11.9%
  3. United Kingdom7.9%

* Partner reported figures, a lower bound.

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

The HS code shown for Ergosine is indicative (it is known at chapter level only). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Ergosine?

Ergosine is an ergot alkaloid isolated from the fungus Epichloe typhina. It has a role as a fungal metabolite. It derives from a hydride of an ergotaman.

What is the CAS number of Ergosine?

The CAS registry number of Ergosine is 561-94-4.

What is the molecular formula and weight of Ergosine?

The molecular formula of Ergosine is C30H37N5O5 and its molar mass is 547.66 g/mol.

What is Ergosine used for?

Known uses and roles of Ergosine include eukaryotic metabolite, fungal metabolite and metabolite.

Is Ergosine hazardous?

Ergosine carries the GHS signal word "Danger". Main hazards: toxic if swallowed. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Ergosine?

Ergosine is usually classified under HS code 293980 (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 Ergosine?

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What is the price of Ergosine?

Suppliers quote Ergosine 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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