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Heterocyclic compounds

Ergotinine

Also known as Ergotoxinine

CAS 8006-08-4Formula C98H119N15O15Molar mass 1,747.12 g/mol
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Ergotinine chemical structure, C98H119N15O15, CAS 8006-08-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
8006-08-4
Formula
C98H119N15O15
Molar mass
1,747.12 g/mol
HS code
293499
Category
Heterocyclic compounds

What is Ergotinine?

Plain description, key identifiers and synonyms

Ergotinine is a chemical substance with the molecular formula C98H119N15O15 and a molar mass of 1,747.12 g/mol. Its CAS registry number is 8006-08-4. The IUPAC name is (6aR)-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, (6aR)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(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, (6aR)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-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.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(6aR)-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, (6aR)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(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, (6aR)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-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
8006-08-4
Molecular formula
C98H119N15O15
UNII
J6AIY5049X
InChIKey
QOTUIZVGUVLMNQ-GJLSPIEVSA-N
InChI
InChI=1S/C35H39N5O5.C32H41N5O5.C31H39N5O5/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;1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41);6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38);6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t23?,27-,28+,29+,34-,35+;20?,24-,25+,26+,31-,32+;19?,23-,24+,26+,30-,31+/m111/s1
Canonical SMILES
CC(C)C1(NC(=O)C2C=C3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O.CC(C)C1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12.CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12
Isomeric SMILES
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)C4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)C4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O.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)C5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C

Synonyms

  • Ergotoxinine

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
1,747.12 g/molcalc.
Exact mass
1,745.901 Dacalc.
LogP (octanol/water)
7.1calc.
Topological polar surface area
354.6 Ųcalc.
Hydrogen bond donors
9calc.
Hydrogen bond acceptors
18calc.
Rotatable bonds
14calc.
Heavy atoms
128calc.
Rings
22calc.
Aromatic rings
7calc.
Fraction sp3 carbons
0.54calc.
Formal charge
0calc.
Stereocentres
18calc.
Components
3calc.
Lipinski rule of five
Fails (4 violations)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.

Ergotinine suppliers

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Ergotinine 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

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

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

Frequently asked questions

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

What is Ergotinine?

Ergotinine is a chemical substance with the molecular formula C98H119N15O15 and a molar mass of 1,747.12 g/mol. Its CAS registry number is 8006-08-4.

What is the CAS number of Ergotinine?

The CAS registry number of Ergotinine is 8006-08-4.

What is the molecular formula and weight of Ergotinine?

The molecular formula of Ergotinine is C98H119N15O15 and its molar mass is 1,747.12 g/mol.

Is Ergotinine hazardous?

No GHS hazard classification for Ergotinine 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 Ergotinine?

Ergotinine 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 Ergotinine?

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What is the price of Ergotinine?

Suppliers quote Ergotinine on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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Practical guides that help when you source, ship or handle Ergotinine

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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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