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Heterocyclic building blocks

alpha-Ergocryptine phosphate

Also known as Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha)-, phosphate (salt), Ergotaman-3',6',18-trione, 12'-hydroxy-5'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha)-, phosphate (1:1) (salt), Ergotaman-3',6',18-trione, 12'-hydroxy-5'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'.alpha.)-, phosphate (1:1) (salt)

CAS 55852-82-9Formula C32H44N5O9PMolar mass 673.70 g/molEC 227-939-0
GHS signal word: Warning. Pictograms: Serious health hazard
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alpha-Ergocryptine phosphate chemical structure, C32H44N5O9P, CAS 55852-82-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
55852-82-9
Formula
C32H44N5O9P
Molar mass
673.70 g/mol
EC number
227-939-0
HS code
293499
Category
Heterocyclic building blocks

What is alpha-Ergocryptine phosphate?

Plain description, key identifiers and synonyms

alpha-Ergocryptine phosphate is a chemical substance with the molecular formula C32H44N5O9P and a molar mass of 673.70 g/mol. Its CAS registry number is 55852-82-9. The IUPAC name is (6aR,9R)-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, phosphoric acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(6aR,9R)-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, phosphoric acid
CAS number
55852-82-9Other or deprecated CAS: 6045-63-2
EC number
227-939-0
Molecular formula
C32H44N5O9P
UNII
OWA753099R
InChIKey
PFQLMECPCIPLLO-DRHOTACKSA-N
InChI
InChI=1S/C32H41N5O5.H3O4P/c1-17(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;1-5(2,3)4/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38);(H3,1,2,3,4)/t20-,24-,25+,26+,31-,32+;/m1./s1
Canonical SMILES
CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12.O=P(O)(O)O
Isomeric SMILES
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O.OP(=O)(O)O

Synonyms

  • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha)-, phosphate (salt)
  • Ergotaman-3',6',18-trione, 12'-hydroxy-5'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha)-, phosphate (1:1) (salt)
  • Ergotaman-3',6',18-trione, 12'-hydroxy-5'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'.alpha.)-, phosphate (1:1) (salt)

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
673.70 g/molcalc.
Exact mass
673.2877 Dacalc.
LogP (octanol/water)
1.5calc.
Topological polar surface area
196 Ųcalc.
Hydrogen bond donors
6calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
5calc.
Heavy atoms
47calc.
Rings
7calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.59calc.
Formal charge
0calc.
Stereocentres
6calc.
Components
2calc.
Lipinski rule of five
Fails (2 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)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

GHS signal word
Warning
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H302Harmful if swallowed.
  • H312Harmful in contact with skin.
  • H332Harmful if inhaled.
  • H361Suspected of damaging fertility or the unborn child.
  • H362May cause harm to breast-fed children.
Precautionary statements (18)
  • P203Obtain, read and follow all safety instructions before use.
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P263Avoid contact during pregnancy and while nursing.
  • 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 + P317If swallowed: Get medical help.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P317Get medical help.
  • P318If exposed or concerned, get medical advice.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • 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

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alpha-Ergocryptine phosphate price

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

Frequently asked questions

Quick answers about alpha-Ergocryptine phosphate, based on the data on this page

What is alpha-Ergocryptine phosphate?

alpha-Ergocryptine phosphate is a chemical substance with the molecular formula C32H44N5O9P and a molar mass of 673.70 g/mol. Its CAS registry number is 55852-82-9.

What is the CAS number of alpha-Ergocryptine phosphate?

The CAS registry number of alpha-Ergocryptine phosphate is 55852-82-9. Other or deprecated CAS numbers: 6045-63-2.

What is the molecular formula and weight of alpha-Ergocryptine phosphate?

The molecular formula of alpha-Ergocryptine phosphate is C32H44N5O9P and its molar mass is 673.70 g/mol.

What is alpha-Ergocryptine phosphate used for?

Known uses and roles of alpha-Ergocryptine phosphate include building blocks in research and laboratory.

Is alpha-Ergocryptine phosphate hazardous?

alpha-Ergocryptine phosphate carries the GHS signal word "Warning". Main hazards: harmful if swallowed, harmful in contact with skin, harmful if inhaled. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of alpha-Ergocryptine phosphate?

alpha-Ergocryptine phosphate 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 alpha-Ergocryptine phosphate?

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What is the price of alpha-Ergocryptine phosphate?

Suppliers quote alpha-Ergocryptine phosphate 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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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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