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Substance Name: 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate
RN: 6045-63-2
InChIKey: PFQLMECPCIPLLO-MWGFOZFTSA-N

Molecular Formula

  • C32-H41-N5-O5.x-H3-O4-P

Molecular Weight

  • 673.6996
 
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Names and Synonyms

Synonym

  • EINECS 227-939-0

Systematic Name

  • 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate

Registry Numbers

CAS Registry Number

  • 6045-63-2

System Generated Number

  • 0006045632

Molecular Formulas

Molecular Formula

  • C32-H41-N5-O5.x-H3-O4-P

Molecular Formula Fragments

  • C32-H41-N5-O5
  • COMPONENT
  • H3-O4-P

Structure Descriptors

InChI

1S/C32H41N5O5.H3O4P/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38);(H3,1,2,3,4)/t20-,24-,25-,26+,31-,32+;/m1./s1

InChIKey

PFQLMECPCIPLLO-MWGFOZFTSA-N

Smiles

CC(C)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