Chemical Properties of ERGOTAMINE (CAS 113-15-5)

ERGOTAMINE

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InChI
InChI=1S/C33H35N5O5/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/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)
InChI Key
XCGSFFUVFURLIX-UHFFFAOYSA-N
Formula
C33H35N5O5
SMILES
CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)CC21
Molecular Weight1
581.66
CAS
113-15-5
Other Names
  • (5'«alpha»)-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione
  • 12'-Hydroxy-2'-methyl-5'«alpha»-(phenylmethyl)ergotaman-3',6',18-trione
  • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'«alpha»)-
  • Ergotamin
  • Ergoton-A [as succinate]
Sources

Physical Properties

Property Value Unit Source
logPoct/wat 1.99 Crippen Calculated Property

Similar Compounds

Ergocristin. Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'«alpha»)-. DIHYDROERGOTAMINE. Ergotamine, dihydro, methanesulfonate (salt). DIHYDROERGOKRYPTINE. Chlortetracycline hydrochloride. Thebaine. Heptafluorobutyryl-codeine. Nalmefene, bis(trifluoroacetate). Cyanocobalamin. Octaethyl-porphyrin, Si-(OTBDMS)2-derivative. Brucine. 3-O,6-O,N-Triacetylnormorphine. AJMALINE, M(NOR-), AC. Etorphine.

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