Cafergot

CAS Registry Number®

69063-86-1

CAS Name

Cafergot

Molecular Formula

C33H35N5O5.C8H10N4O2.1/2C4H6O6

Cite this Page

Cafergot.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=69063-86-1 (retrieved 2024-11-22) (CAS RN: 69063-86-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C33H35N5O5.C8H10N4O2.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;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;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);4H,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t21-,25-,26+,27+,32-,33+;;1-,2-/m1.1/s1

InChIKey

InChIKey=FLIFFXKFZZDCTK-NIROCBKDSA-N

SMILES

O=C1C2=C(N(C)C(=O)N1C)N=CN2C.O[C@@]12N([C@@H](CC3=CC=CC=C3)C(=O)N4[C@]1(CCC4)[H])C(=O)[C@@](NC(=O)[C@@H]5C=C6C=7C=8C(C[C@]6(N(C)C5)[H])=CNC8C=CC7)(C)O2.[C@@H]([C@H](C(O)=O)O)(C(O)=O)O

Canonical SMILES

O=C(O)C(O)C(O)C(=O)O.O=C1C2=C(N=CN2C)N(C(=O)N1C)C.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

Other Names for this Substance

  • Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1), mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
  • Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (2:1) (salt), mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
  • Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt), mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
  • 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.

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