Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-[(1S)-1-methylethyl]-5′-(1-methylpropyl)-, (5′α,10α)-, monomethanesulfonate (salt)

CAS Registry Number®

65914-79-6

CAS Name

Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-[(1S)-1-methylethyl]-5′-(1-methylpropyl)-, (5′α,10α)-, monomethanesulfonate (salt)

Molecular Formula

C32H43N5O5.CH4O3S

Cite this Page

Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-[(1S)-1-methylethyl]-5′-(1-methylpropyl)-, (5′α,10α)-, monomethanesulfonate (salt).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=65914-79-6 (retrieved 2024-11-22) (CAS RN: 65914-79-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C32H43N5O5.CH4O3S/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t18-,20+,22+,24+,25-,27-,31+,32-;/m0./s1

InChIKey

InChIKey=YKEUOHBRJUALFI-ILSKZLILSA-N

SMILES

O[C@]12N(C(=O)[C@@](NC(=O)[C@@H]3C[C@@]4(C=5C=6C(C[C@]4(N(C)C3)[H])=CNC6C=CC5)[H])([C@H](C)C)O1)[C@@]([C@H](CC)C)(C(=O)N7[C@]2(CCC7)[H])[H].S(C)(=O)(=O)O

Canonical SMILES

O=C(NC1(OC2(O)N(C1=O)C(C(=O)N3CCCC32)C(C)CC)C(C)C)C4CN(C)C5CC6=CNC7=CC=CC(=C76)C5C4.O=S(=O)(O)C

Other Names for this Substance

  • Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-[(1S)-1-methylethyl]-5′-(1-methylpropyl)-, (5′α,10α)-, monomethanesulfonate (salt)
  • Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-(1-methylethyl)-5′-(1-methylpropyl)-, [5′α(S),10α]-, monomethanesulfonate (salt)
  • Dihydro-β-ergocryptine mesylate
  • Dihydro-β-ergokryptine mesylate
  • 9,10-Dihydro-β-ergocryptine mesylate

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Deleted or Replaced CAS Registry Numbers

68432-56-4, 736144-70-0

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