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Substance Name: 8'-Hydroxydihydroergotamine
RN: 90650-44-5
InChIKey: AHRNWGXNCFKOII-UYPVSMPXSA-N

Note

  • Main metabolite of dihydroergotamine in man.

Molecular Formula

  • C33-H37-N5-O6

Molecular Weight

  • 599.684
 
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Names and Synonyms

Name of Substance

  • 8'-Hydroxydihydroergotamine

Systematic Name

  • Ergotaman-3',6',18-trione, 9,10-dihydro-8',12'-dihydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha,10alpha)-

Registry Numbers

CAS Registry Number

  • 90650-44-5

System Generated Number

  • 0090650445

Structure Descriptors

InChI

1S/C33H37N5O6/c1-32(35-29(40)20-14-22-21-9-6-10-23-28(21)19(16-34-23)15-24(22)36(2)17-20)31(42)38-25(13-18-7-4-3-5-8-18)30(41)37-26(11-12-27(37)39)33(38,43)44-32/h3-10,16,20,22,24-27,34,39,43H,11-15,17H2,1-2H3,(H,35,40)/t20-,22?,24-,25+,26+,27?,32-,33+/m1/s1

InChIKey

AHRNWGXNCFKOII-UYPVSMPXSA-N

Smiles

C1[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[N@@](C)C[C@@H]1C(=O)N[C@@]1(C)C(=O)N2[C@@H](Cc3ccccc3)C(=O)N3[C@@H](CC[C@@H]3[C@@]2(O)O1)O