CompoundList
Sign in
Screening compounds

Ergohexine

Also known as Alkaloid P1, of ergot, Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(3-methylbutyl)-, (5'alpha)-, Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(3-methylbutyl)-, (5'.alpha.)-

CAS 62818-82-0Formula C31H39N5O5Molar mass 561.68 g/mol
Get quotes Safety data
Ergohexine chemical structure, C31H39N5O5, CAS 62818-82-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
62818-82-0
Formula
C31H39N5O5
Molar mass
561.68 g/mol
HS code
293499
Category
Screening compounds

What is Ergohexine?

Plain description, key identifiers and synonyms

Ergohexine is a chemical substance with the molecular formula C31H39N5O5 and a molar mass of 561.68 g/mol. Its CAS registry number is 62818-82-0. The IUPAC name is (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(3-methylbutyl)-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.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(3-methylbutyl)-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
62818-82-0
Molecular formula
C31H39N5O5
UNII
0SXR8X3V6P
InChIKey
DPOQJZHKSWOGAE-QIOPVHFHSA-N
InChI
InChI=1S/C31H39N5O5/c1-17(2)10-11-23-28(38)35-12-6-9-25(35)31(40)36(23)29(39)30(3,41-31)33-27(37)19-13-21-20-7-5-8-22-26(20)18(15-32-22)14-24(21)34(4)16-19/h5,7-8,13,15,17,19,23-25,32,40H,6,9-12,14,16H2,1-4H3,(H,33,37)/t19-,23+,24-,25+,30-,31+/m1/s1
Canonical SMILES
CC(C)CCC1C(=O)N2CCCC2C2(O)OC(C)(NC(=O)C3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)C(=O)N12
Isomeric SMILES
CC(C)CC[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

  • Alkaloid P1, of ergot
  • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(3-methylbutyl)-, (5'alpha)-
  • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(3-methylbutyl)-, (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
561.68 g/molcalc.
Exact mass
561.2951 Dacalc.
LogP (octanol/water)
2.18calc.
Topological polar surface area
118.2 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
5calc.
Heavy atoms
41calc.
Rings
7calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.58calc.
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.

Ergohexine 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 Ergohexine can send you quotes. Your contact details stay private until you accept a quote.

Request quotesSell this chemical

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

Frequently asked questions

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

What is Ergohexine?

Ergohexine is a chemical substance with the molecular formula C31H39N5O5 and a molar mass of 561.68 g/mol. Its CAS registry number is 62818-82-0.

What is the CAS number of Ergohexine?

The CAS registry number of Ergohexine is 62818-82-0.

What is the molecular formula and weight of Ergohexine?

The molecular formula of Ergohexine is C31H39N5O5 and its molar mass is 561.68 g/mol.

What is Ergohexine used for?

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

Is Ergohexine hazardous?

No GHS hazard classification for Ergohexine 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 Ergohexine?

Ergohexine 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 Ergohexine?

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

What is the price of Ergohexine?

Suppliers quote Ergohexine 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 Ergohexine

Get quotes for Ergohexine

Post one free request with your grade, quantity and destination. Matching suppliers send quotes you can compare side by side.
Post a request Sell Ergohexine
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 Ergohexine with a 3D view, its CAS number where known and a link back to this page. Free to use with the link kept.

<iframe src="https://www.compoundlist.com/embed/structure/ergohexine-62818-82-0" title="Ergohexine 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