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Chemistry, part 1

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Concept information

... > chemical entity > molecular entity > polyatomic entity > heteroatomic molecular entity > salt > organic salt > organosulfonate salt > methanesulfonate salt > dihydroergocristine mesylate
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > chalcogen molecular entity > sulfur molecular entity > organosulfur compound > organosulfonate salt > methanesulfonate salt > dihydroergocristine mesylate
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > chalcogen molecular entity > sulfur molecular entity > organosulfur compound > methanesulfonates > methanesulfonate salt > dihydroergocristine mesylate

Preferred term

dihydroergocristine mesylate  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C36H45N5O8S

has_part

has_role

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

  • SPXACGZWWVIDGR-SPZWACKZSA-N

mass

  • 707.83600

monoisotopicmass

  • 707.29888

smiles

  • CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C

subset

  • 3_STAR

synonym EXACT

  • (10alphaH)-5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman methanesulfonate
  • Dihydroergocristine mesylate

synonym RELATED

  • 5'alpha-Benzyl-9,10alpha-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate
  • 9,10-dihydroergocristine mesilate
  • 9,10-dihydroergocristine mesylate
  • 9,10-dihydroergocristine methanesulfonate
  • dihydroergocristine mesilate
  • dihydroergocristine methanesulfonate
  • Dihydroergocristinmesilat

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:31490

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