Dihydroergotamine

CAS Registry Number®

511-12-6

CAS Name

Dihydroergotamine

Molecular Formula

C33H37N5O5

Molecular Mass

583.68

Cite this Page

Dihydroergotamine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=511-12-6 (retrieved 2024-11-21) (CAS RN: 511-12-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    239 °C

Source(s)

  • (1) Drugs - Synonyms and Properties data were obtained from Ashgate Publishing Co. (US)

Other Names and Identifiers

InChI

InChI=1S/C33H37N5O5/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/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1

InChIKey

InChIKey=LUZRJRNZXALNLM-JGRZULCMSA-N

SMILES

O[C@@]12N([C@@H](CC3=CC=CC=C3)C(=O)N4[C@]1(CCC4)[H])C(=O)[C@@](NC(=O)[C@@H]5C[C@@]6(C=7C=8C(C[C@]6(N(C)C5)[H])=CNC8C=CC7)[H])(C)O2

Canonical SMILES

O=C(NC1(OC2(O)N(C1=O)C(C(=O)N3CCCC32)CC=4C=CC=CC4)C)C5CN(C)C6CC7=CNC8=CC=CC(=C87)C6C5

Other Names for this Substance

  • Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α,10α)-
  • Ergotamine, 9,10-dihydro-
  • Indolo[4,3-fg]quinoline, ergotaman-3′,6′,18-trione deriv.
  • 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3′,6′,18-trione deriv.
  • (5′α,10α)-9,10-Dihydro-12′-hydroxy-2′-methyl-5′-(phenylmethyl)ergotaman-3′,6′,18-trione

View All

Deleted or Replaced CAS Registry Numbers

98302-70-6, 409-63-2, 1381-00-6, 5965-22-0, 6016-53-1, 7762-45-0, 11019-70-8, 17680-45-4, 26913-96-2, 29087-32-9, 47842-41-1

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