Dihydroergocristine methanesulfonate

CAS Registry Number®

24730-10-7
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CAS Name

Dihydroergocristine methanesulfonate

Molecular Formula

C35H41N5O5.CH4O3S

Cite this Page

Dihydroergocristine methanesulfonate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=24730-10-7 (retrieved 2024-04-29) (CAS RN: 24730-10-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    210 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1

InChIKey

InChIKey=SPXACGZWWVIDGR-SPZWACKZSA-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(C)C)O2.S(C)(=O)(=O)O

Canonical SMILES

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

Other Names for this Substance

  • Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-(1-methylethyl)-5′-(phenylmethyl)-, (5′α,10α)-, methanesulfonate (1:1)
  • Ergocristine, 9,10-dihydro-, monomethanesulfonate (salt)
  • Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-(1-methylethyl)-5′-(phenylmethyl)-, (5′α,10α)-, monomethanesulfonate (salt)
  • Ergocristine, dihydro-, methanesulfonate
  • Dihydroergocristine methanesulfonate

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Deleted or Replaced CAS Registry Numbers

22288-21-7, 25377-54-2, 27400-83-5, 29261-92-5

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