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Substance Name: Metergotamine hemitartrate
RN: 16891-52-4
UNII: BA69AZP187
InChIKey: JNLPZFZYKSNPFF-DGEBZBOOSA-N

Molecular Formula

  • 2C34-H37-N5-O5.C4-H6-O6

Molecular Weight

  • 1341.478
 
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Names and Synonyms

Name of Substance

  • Metergotamine hemitartrate

Synonyms

  • 1-Methylergotamine bitartrate
  • Ergotaman-3',6',18-trione, 12'-hydroxy-1,2'-dimethyl-5'-(phenylmethyl)-, (5'alpha)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt)
  • Ergotaman-3',6',18-trione, 12'-hydroxy-1,2'-dimethyl-5'-(phenylmethyl)-, (5'alpha)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (2:1) (salt)
  • Ergotamine, 1-methyl-, tartrate (2:1) (salt)
  • Metergotamine hemitartrate
  • MY-25
  • UNII-BA69AZP187

Registry Numbers

CAS Registry Number

  • 16891-52-4

FDA UNII

  • BA69AZP187

System Generated Number

  • 0016891524

Structure Descriptors

InChI

1S/2C34H37N5O5.C4H6O6/c2*1-33(32(42)39-27(15-20-9-5-4-6-10-20)31(41)38-14-8-13-28(38)34(39,43)44-33)35-30(40)22-16-24-23-11-7-12-25-29(23)21(18-36(25)2)17-26(24)37(3)19-22;5-1(3(7)8)2(6)4(9)10/h2*4-7,9-12,16,18,22,26-28,43H,8,13-15,17,19H2,1-3H3,(H,35,40);1-2,5-6H,(H,7,8)(H,9,10)/t2*22-,26-,27+,28+,33-,34+;1-,2-/m111/s1

InChIKey

JNLPZFZYKSNPFF-DGEBZBOOSA-N

Smiles

CN1C[C@@H](C=C2[C@H]1Cc3cn(C)c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O.CN9C[C@@H](C=C%10[C@H]9Cc%11cn(C)c%12cccc%10c%11%12)C(=O)N[C@]%13(C)O[C@@]%14(O)[C@@H]%15CCCN%15C(=O)[C@H](Cc%16ccccc%16)N%14C%13=O.O[C@H]([C@@H](O)C(=O)O)C(=O)O