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Impurities and reference standards

Ergocristine

Also known as Ergocrystine, 5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman, (5'alpha)-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)ergotaman-3',6',18-trione

CAS 511-08-0Formula C35H39N5O5Molar mass 609.73 g/molEC 208-120-7
GHS signal word: Danger. Pictograms: Acute toxicity (severe) 3 suppliers listed
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Ergocristine chemical structure, C35H39N5O5, CAS 511-08-0
2D chemical structure

Key facts

What buyers check first

All properties
Appearance
Orthorhombic crystals from benzene
Melting point
175 °C
Solubility
Insoluble in water
HS code
293499
Category
Impurities and reference standards
Illustrative photo, closed jumbo bulk bags in a warehouse in a warehouse
Typical packagingIllustrative packaging image, not the actual product

What is Ergocristine?

Plain description, key identifiers and synonyms

Ergocristine is ergotaman bearing benzyl, hydroxy, and isopropyl groups at the 5', 12' and 2' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. 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)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-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
511-08-0 CAS number cross-checked
EC number
208-120-7
Molecular formula
C35H39N5O5
UNII
3E58HO2T0U
MDL number
MFCD00215848
InChIKey
HEFIYUQVAZFDEE-MKTPKCENSA-N
InChI
InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1
Canonical SMILES
CC(C)C1(NC(=O)C2C=C3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O
Isomeric SMILES
CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C

Synonyms

  • Ergocrystine
  • 5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman
  • (5'alpha)-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)ergotaman-3',6',18-trione
  • 12'-hydroxy-2'-(1-methyl)-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione
  • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha)-
  • ergocrystin
  • ergokrystin
  • Ergotaman-3',6',18-trione,12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'a)-
  • Ergocristin
  • 4-25-00-00966 (Beilstein Handbook Reference)
  • Ergotamine EP Impurity D (Free Base)
  • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'-alpha)-
  • Ergotamine tartrate impurity d
  • 2-Hydroxy-2-[1-methylethyl]-5-[phenylmethyl]ergotaman-3,6,18-trione
  • (5'a)-12'-Hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)ergotaman-3',6',18-trione
  • 12'-Hydroxy-2'-(1-methyl-ethyl)-5'-(phenylmethyl)ergotaman-3'6'18-trione
  • Dihydroergocristine Mesilate EP Impurity K, Ergotamine Tartrate EP Impurity D
  • N-[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-isopropyl-3,6-dioxo-8,9,10,10a-tetrahydro-5H-oxazolo[[?]]pyrrolo[[?]]pyrazin-2-yl]-methyl-[?]carboxamide

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

Appearance
Orthorhombic crystals from benzeneexp.
Melting point
175 °Cexp.
Solubility
Insoluble in waterexp.

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
609.73 g/molcalc.
Exact mass
609.2951 Dacalc.
LogP (octanol/water)
2.63calc.
Topological polar surface area
118.2 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
5calc.
Heavy atoms
45calc.
Rings
8calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.46calc.
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)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1

O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1

8 rings, 40 atoms.

28 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

  • H301 + H311 + H331Toxic if swallowed. Toxic in contact with skin. Toxic if inhaled.
  • H301Toxic if swallowed.
  • H311Toxic in contact with skin.
  • H331Toxic if inhaled.
Precautionary statements (16)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P262Do not get in eyes, on skin, or on clothing.
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P316Get emergency medical help immediately.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P361 + P364Take off immediately all contaminated clothing. And wash it before reuse.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • 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

Ergocristine suppliers

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Where suppliers are based

3 suppliers in 2 countries

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Uses and applications

What the substance is used for, by industry and function

Ergocristine and its salts (DEA Code Number: 8612) are List I Chemicals regulated by the Controlled Substances Act.

List I chemical means a chemical specifically designated by the Administrator in section 1310.02(a) of this chapter that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance.

This rulemaking finalizes a February 24, 2010, Notice of Proposed Rulemaking in which DEA proposed to control the chemical precursor ergocristine as a List I chemical under the Controlled Substances Act (CSA). Clandestine laboratories are using this chemical as a substitute for the List I chemicals ergotamine and ergonovine to illicitly manufacture the schedule I controlled substance lysergic acid diethylamide (LSD).

In the rat, ergocristine acts as an alpha 2-adrenoceptors agonist, and an alpha 1-adrenoceptors antagonist.

Pharmacological actions

  • Peripheral Nervous System Agents

How it is made

Natural ergot alkaloid derived from lysergic acid...

Regulatory status

Inventories, regulations and trade controls that list this substance

Controls

  • US DEA controlled substance or listed chemical

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Ergocristine 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 Ergocristine is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Ergocristine?

Ergocristine is ergotaman bearing benzyl, hydroxy, and isopropyl groups at the 5', 12' and 2' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. It derives from a hydride of an ergotaman.

What is the CAS number of Ergocristine?

The CAS registry number of Ergocristine is 511-08-0.

What is the molecular formula and weight of Ergocristine?

The molecular formula of Ergocristine is C35H39N5O5 and its molar mass is 609.73 g/mol.

What is Ergocristine used for?

Ergocristine and its salts (DEA Code Number: 8612) are List I Chemicals regulated by the Controlled Substances Act.

Is Ergocristine hazardous?

Ergocristine carries the GHS signal word "Danger". Main hazards: toxic if swallowed. toxic in contact with skin. toxic if inhaled, toxic if swallowed, toxic in contact with skin. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Ergocristine?

Ergocristine 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 Ergocristine?

CompoundList lists 3 suppliers of Ergocristine in China and Czech Republic. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Ergocristine?

Suppliers quote Ergocristine 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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