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Substance Name: 5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione phosphate
RN: 6424-36-8
InChIKey: VBYMIAXBCHCLFN-MCJDBSIWSA-N

Molecular Formula

  • C35-H39-N5-O5.x-H3-O4-P

Molecular Weight

  • 689.702
 
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Names and Synonyms

Synonym

  • EINECS 229-182-1

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 6424-36-8

System Generated Number

  • 0006424368

Molecular Formulas

Molecular Formula

  • C35-H39-N5-O5.x-H3-O4-P

Molecular Formula Fragments

  • C35-H39-N5-O5
  • COMPONENT
  • H3-O4-P

Structure Descriptors

InChI

1S/C35H40N5O8P/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(40,47-34)48-49(44,45)46/h4-7,9-12,16,18,20,23,27-29,36H,8,13-15,17,19H2,1-3H3,(H,37,41)(H2,44,45,46)/t23-,27-,28+,29+,34-,35-/m1/s1

InChIKey

VBYMIAXBCHCLFN-MCJDBSIWSA-N

Smiles

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