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Molecule

Ergotamine Tartrate

CAS: 379-79-3 · C37H41N5O11

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
379-79-3
Molecular Formula
C37H41N5O11
Molecular Mass
731.76 g/mol

Identifiers

CAS Registry Number

379-79-3

SMILES

CN1C[C@H](C(O)=N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)C(=O)O

InChI Key

NMTWKEWYQXZGCI-LYOWLMOVSA-N

InChI

InChI=1S/C33H35N5O5.C4H6O6/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t21-,25-,26+,27+,32-,33+;1-,2-/m11/s1

Names and Synonyms

  • Ergotamine Tartrate Synonym
  • Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5α)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) Synonym
  • Ergotamine tartrate Synonym
  • Ergotamine, tartrate (2:1) (salt) Synonym
  • Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (2:1) (salt) Synonym
  • Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt) Synonym
  • Gynergen Synonym
  • Ergotamine bitartrate Synonym
  • Gotamine tartrate Synonym
  • Neo-Ergotin Synonym
  • Ergam Synonym
  • Rigetamin Synonym
  • Ergate Synonym
  • Secagyn Synonym
  • Etin Synonym
  • Exmigra Synonym
  • Secupan Synonym
  • Ergomar Synonym
  • Lingraine Synonym
  • Lingran Synonym
  • Ergotartrat Synonym
  • Gynergin Synonym
  • Femergin Synonym
  • Ergostat Synonym
  • Medihaler ergotamine Synonym
  • NSC 41869 Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 731.76 g/mol CAS Common Chemistry
731.7590000000004 g/mol RDKit
731.759 g/mol RDKit
732.767 g/mol chempirical lib
Canonical SMILES O=C(O)C(O)C(O)C(=O)O.O=C(NC1(OC2(O)N(C1=O)C(C(=O)N3CCCC32)CC=4C=CC=CC4)C)C5C=C6C=7C=CC=C8NC=C(C87)CC6N(C)C5 CAS Common Chemistry
InChI InChI=1S/C33H35N5O5.C4H6O6/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t21-,25-,26+,27+,32-,33+;1-,2-/m11/s1 CAS Common Chemistry
InChI Key InChIKey=NMTWKEWYQXZGCI-LYOWLMOVSA-N CAS Common Chemistry
Melting Point 203 °C (decomp) CAS Common Chemistry
Name Ergotamine tartrate CAS Common Chemistry
Heavy Atom Count 53 RDKit
Hydrogen Bond Acceptors 10 RDKit
Hydrogen Bond Donors 7 RDKit
Rotatable Bonds 7 RDKit
Aromatic Ring Count 3 RDKit
Topological Polar Surface Area 236.75999999999993 Ų RDKit
236.76 Ų RDKit
232.28 Ų chempirical lib
LogP 0.7085000000000026 RDKit
0.7085 RDKit
Molar Refractivity 187.19149999999965 cm³/mol RDKit
Ring Count 8 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.4324 RDKit
0.46 chempirical lib
Exact Mass 731.2802571320003 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 731.76 g/mol. Edit any field — others recompute live.

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