Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate
RN: 61498-90-6
InChIKey: FODBCFCRBVHWSZ-UNMUSCHYSA-N

Molecular Formula

  • C33-H35-N5-O5.C4-H4-O4

Molecular Weight

  • 697.7411
 
* 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 262-822-8

Systematic Name

  • 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate

Registry Numbers

CAS Registry Number

  • 61498-90-6

System Generated Number

  • 0061498906

Molecular Formulas

Molecular Formula

  • C33-H35-N5-O5.C4-H4-O4

Molecular Formula Fragments

  • C33-H35-N5-O5
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C33H35N5O5.C4H4O4/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;5-3(6)1-2-4(7)8/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2H,(H,5,6)(H,7,8)/b;2-1-/t21-,25-,26+,27+,32-,33+;/m1./s1

InChIKey

FODBCFCRBVHWSZ-UNMUSCHYSA-N

Smiles

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