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Substance Name: Dihydroergosine methanesulfonate
RN: 65222-90-4
InChIKey: LYPVDKQGHSATJD-IDUXSTTMSA-N

Molecular Formula

  • C30-H39-N5-O5.C-H4-O3-S

Molecular Weight

  • 645.774
 
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Names and Synonyms

Results Name

  • Dihydroergosine methanesulfonate

Synonyms

  • (5'alpha,10alpha)-9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione
  • Dihydroergosine methanesulfonate

Systematic Name

  • Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'alpha,10alpha)-, monomethanesulfonate (salt)

Registry Numbers

CAS Registry Number

  • 65222-90-4

System Generated Number

  • 0065222904

Molecular Formulas

Molecular Formula

  • C30-H39-N5-O5.C-H4-O3-S

Molecular Formula Fragments

  • C-H4-O3-S
  • C30-H39-N5-O5
  • COMPONENT

Structure Descriptors

InChI

1S/C30H39N5O5.CH4O3S/c1-28(2,3)24-26(37)34-11-7-10-22(34)30(39)35(24)27(38)29(4,40-30)32-25(36)17-12-19-18-8-6-9-20-23(18)16(14-31-20)13-21(19)33(5)15-17;1-5(2,3)4/h6,8-9,14,17,19,21-22,24,31,39H,7,10-13,15H2,1-5H3,(H,32,36);1H3,(H,2,3,4)/t17-,19-,21-,22+,24-,29-,30+;/m1./s1

InChIKey

LYPVDKQGHSATJD-IDUXSTTMSA-N

Smiles

c12c3c([C@H]4C[C@@H](C(N[C@@]5(C(=O)N6[C@](O)(O5)[C@@H]5CCCN5C([C@@H]6C(C)(C)C)=O)C)=O)C[N@@](C)[C@@H]4Cc3c[nH]1)ccc2.S(=O)(O)(=O)C