Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione methanesulphonate
RN: 57884-92-1
InChIKey: YRKWSSXMKLNVEE-SSWNWBEGSA-N

Molecular Formula

  • C35-H39-N5-O5.x-C-H4-O3-S

Molecular Weight

  • 687.8139
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Synonym

  • EINECS 261-004-8

Systematic Name

  • 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione methanesulphonate

Registry Numbers

CAS Registry Number

  • 57884-92-1

System Generated Number

  • 0057884921

Molecular Formulas

Molecular Formula

  • C35-H39-N5-O5.x-C-H4-O3-S

Molecular Formula Fragments

  • C-H4-O3-S
  • C35-H39-N5-O5
  • COMPONENT

Structure Descriptors

InChI

1S/C36H41N5O7S/c1-21(2)35(38-32(42)24-17-26-25-12-8-13-27-31(25)23(19-37-27)18-28(26)39(3)20-24)34(44)41-29(16-22-10-6-5-7-11-22)33(43)40-15-9-14-30(40)36(41,47-35)48-49(4,45)46/h5-8,10-13,17,19,21,24,28-30,37H,9,14-16,18,20H2,1-4H3,(H,38,42)/t24-,28-,29+,30+,35-,36-/m1/s1

InChIKey

YRKWSSXMKLNVEE-SSWNWBEGSA-N

Smiles

CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)OS(=O)(=O)C)Cc4ccccc4)NC(=O)[C@H]5CN([C@@H]6Cc7c[nH]c8c7c(ccc8)C6=C5)C