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Substance Name: 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate (1:1)
RN: 55852-83-0
InChIKey: YVCZHSXMHRDXIC-CWNVUFIVSA-N

Molecular Formula

  • C31-H39-N5-O5.H3-O4-P

Molecular Weight

  • 659.6728
 
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Names and Synonyms

Synonym

  • EINECS 259-861-8

Systematic Name

  • 12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate (1:1)

Registry Numbers

CAS Registry Number

  • 55852-83-0

System Generated Number

  • 0055852830

Molecular Formulas

Molecular Formula

  • C31-H39-N5-O5.H3-O4-P

Molecular Formula Fragments

  • C31-H39-N5-O5
  • COMPONENT
  • H3-O4-P

Structure Descriptors

InChI

1S/C31H39N5O5.H3O4P/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;1-5(2,3)4/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37);(H3,1,2,3,4)/t19-,23-,24+,26+,30-,31+;/m1./s1

InChIKey

YVCZHSXMHRDXIC-CWNVUFIVSA-N

Smiles

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5Cc6c[nH]c7c6c(ccc7)C5=C4)C)O.OP(=O)(O)O