CompoundList
Sign in
Screening compounds

Metergotamine

Also known as 1-Methylergotamine, methylergotamine, MY-25 FREE BASE

CAS 22336-84-1Formula C34H37N5O5Molar mass 595.70 g/mol
Get quotes Safety data
Metergotamine chemical structure, C34H37N5O5, CAS 22336-84-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
22336-84-1
Formula
C34H37N5O5
Molar mass
595.70 g/mol
HS code
293499
Category
Screening compounds

What is Metergotamine?

Plain description, key identifiers and synonyms

Metergotamine is a chemical substance with the molecular formula C34H37N5O5 and a molar mass of 595.70 g/mol. Its CAS registry number is 22336-84-1. The IUPAC name is (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CAS number
22336-84-1 CAS number cross-checked
Molecular formula
C34H37N5O5
UNII
V7O172Q572
InChIKey
SZUQJDJBJHBVBO-CTTKVJGISA-N
InChI
InChI=1S/C34H37N5O5/c1-33(32(42)39-27(15-20-9-5-4-6-10-20)31(41)38-14-8-13-28(38)34(39,43)44-33)35-30(40)22-16-24-23-11-7-12-25-29(23)21(18-36(25)2)17-26(24)37(3)19-22/h4-7,9-12,16,18,22,26-28,43H,8,13-15,17,19H2,1-3H3,(H,35,40)/t22-,26-,27+,28+,33-,34+/m1/s1
Canonical SMILES
CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C=C2c3cccc4c3c(cn4C)CC21
Isomeric SMILES
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=CN(C8=CC=CC(=C78)C6=C5)C)C

Synonyms

  • 1-Methylergotamine
  • methylergotamine
  • MY-25 FREE BASE
  • Metergotamina
  • Metergotaminum
  • 1-Methylergotamin
  • MY-25
  • 5'alpha-Benzyl-12'-hydroxy-1,2'-dimethyl-3',6',18-trioxoergotaman
  • Ergotaman-3',6',18-trione, 12'-hydroxy-1,2'-dimethyl-5'-(phenylmethyl)-,(5'.alpha.)-

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
595.70 g/molcalc.
Exact mass
595.2795 Dacalc.
LogP (octanol/water)
2calc.
Topological polar surface area
107.4 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
4calc.
Heavy atoms
44calc.
Rings
8calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.44calc.
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

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.

Metergotamine suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

No supplier listings yet

Post one free request and suppliers who make or trade Metergotamine can send you quotes. Your contact details stay private until you accept a quote.

Request quotesSell this chemical

Metergotamine price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

Get latest price

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

Frequently asked questions

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

What is Metergotamine?

Metergotamine is a chemical substance with the molecular formula C34H37N5O5 and a molar mass of 595.70 g/mol. Its CAS registry number is 22336-84-1.

What is the CAS number of Metergotamine?

The CAS registry number of Metergotamine is 22336-84-1.

What is the molecular formula and weight of Metergotamine?

The molecular formula of Metergotamine is C34H37N5O5 and its molar mass is 595.70 g/mol.

What is Metergotamine used for?

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

Is Metergotamine hazardous?

No GHS hazard classification for Metergotamine 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 Metergotamine?

Metergotamine 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 Metergotamine?

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

What is the price of Metergotamine?

Suppliers quote Metergotamine 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 Metergotamine

Get quotes for Metergotamine

Post one free request with your grade, quantity and destination. Matching suppliers send quotes you can compare side by side.
Post a request Sell Metergotamine
Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
Embed this structure on your websiteShow code

Paste this code into your page to show the 2D structure of Metergotamine with a 3D view, its CAS number and a link back to this page. Free to use with the link kept.

<iframe src="https://www.compoundlist.com/embed/structure/metergotamine-22336-84-1" title="Metergotamine structure on CompoundList" width="360" height="420" style="border:1px solid #E7E2DA;border-radius:12px;max-width:100%" loading="lazy" referrerpolicy="strict-origin-when-cross-origin"></iframe>
Preview the embed

Explore more in Screening compounds or HS code 293499

Price on request
Free quotes, contact stays private
Get quotes