Chemical Properties of DIHYDROERGOTAMINE (CAS 511-12-6)

DIHYDROERGOTAMINE

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InChI
InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)
InChI Key
LUZRJRNZXALNLM-UHFFFAOYSA-N
Formula
C33H37N5O5
SMILES
CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c43)CC21
Molecular Weight1
583.68
CAS
511-12-6
Other Names
  • 9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione
  • DHE 45
  • Dehydroergotamine
  • Dihydroegotamine
  • Dihydroergotamine
  • Ergotamine, 9,10-dihydro-
Sources

Physical Properties

Property Value Unit Source
logPoct/wat 2.08 Crippen Calculated Property

Similar Compounds

Ergotamine, dihydro, methanesulfonate (salt). DIHYDROERGOKRYPTINE. Ergocristin. ERGOTAMINE. Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'«alpha»)-. Thebaine. Chlortetracycline hydrochloride. Nalmefene, bis(trifluoroacetate). Cyanocobalamin. Octaethyl-porphyrin, Si-(OTBDMS)2-derivative. Heptafluorobutyryl-codeine. Brucine. Etorphine. Codeinone, 14-hydroxy-. 3-O,6-O,N-Triacetylnormorphine.

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