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Screening compounds

Ergosinine

Also known as Ergoclavinine, alpha-ergosinine, (5'alpha,8alpha)-12'-Hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione

CAS 596-88-3Formula C30H37N5O5Molar mass 547.66 g/mol
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Ergosinine chemical structure, C30H37N5O5, CAS 596-88-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
596-88-3
Formula
C30H37N5O5
Molar mass
547.66 g/mol
HS code
293499
Category
Screening compounds

What is Ergosinine?

Plain description, key identifiers and synonyms

ergoclavinine has been reported in Epichloe typhina, Ipomoea capillacea, and other organisms.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(6aR,9S)-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
596-88-3
Molecular formula
C30H37N5O5
UNII
2CM22YRC6B
InChIKey
NESVMZOPWPCFAU-YTVPIDCWSA-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-/m0/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

  • Ergoclavinine
  • alpha-ergosinine
  • (5'alpha,8alpha)-12'-Hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione
  • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'alpha,8alpha)-
  • 12'-Hydroxy-2'-methyl-5'alpha-(2-methylpropyl)-3',6',18-trioxo-8alpha-ergotaman
  • (5'.Alpha.,8.alpha.)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione

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

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.

Ergosinine suppliers

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

Frequently asked questions

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

What is Ergosinine?

ergoclavinine has been reported in Epichloe typhina, Ipomoea capillacea, and other organisms.

What is the CAS number of Ergosinine?

The CAS registry number of Ergosinine is 596-88-3.

What is the molecular formula and weight of Ergosinine?

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

What is Ergosinine used for?

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

Is Ergosinine hazardous?

No GHS hazard classification for Ergosinine 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 Ergosinine?

Ergosinine 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 Ergosinine?

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

What is the price of Ergosinine?

Suppliers quote Ergosinine 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 Ergosinine

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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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