chempirical

Ergotamine tartrate

C37H41N5O11CAS 379-79-3731.76 g/mol

Open in Covalent MOL file
NONHOOHNONONHOHOOHOHOOH
AlcoholAlkeneAmideCarboxylic acidEtherLactamTertiary amine

Properties

Molecular formula
C37H41N5O11
Molar mass
731.76 g/mol
Exact mass
731.2803 Da
Melting point
203 °C (decomposes)
logP
0.71Crippen estimate
Polar surface area
236.8 Ų
H-bond donors / acceptors
7 / 10
Rotatable bonds
7
Stereocentres
R, R, S, S, S, R, R, Rin SMILES atom order

Identifiers

CAS 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
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

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

Work with Ergotamine tartrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dihydroergotamine mesylate6190-39-261 % similar (+)-Bromocriptine25614-03-355 % similar Bromocriptine mesylate22260-51-152 % similar (+)-Lysergic acid diethylamide50-37-343 % similar Lysergol602-85-738 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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