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(c34)CC21
Molecular Weight1
581.66
CAS
113-15-5
Other Names
  • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'«alpha»)-
  • Ergotamin
  • (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
  • Ergoton-A [as succinate]

Physical Properties

Property Value Unit Source
log10WS -5.87 Crippen Calculated Property
logPoct/wat 1.509 Crippen Calculated Property
McVol 420.900 ml/mol McGowan Calculated Property
Inp 2366.00 NIST

Similar Compounds

Nalmefene. Strychnine. 3-O,6-O,N-Triacetylnormorphine. Benzylmorphine. Nicocodine. Buprenorphine. Dihydroergokryptine. Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3«beta»,5«alpha»,11R,13«beta»,19«alpha»)-. [2,2'-Bimorphinan]-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5«alpha»,6«alpha»)-(5'«alpha»,6'«alpha»)-. Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5«alpha»,6«alpha»)-, bis(trifluoroacetate) (ester). Triazolo[4,5-d]pyrimidin-7-ol,3h-v-, 5-amino-3-(2',3'-o-isopropylidene-beta-d-ribofuranosyl)-, 5'-diphenyl phosphate (keto form). Deserpidine. Paclitaxel. Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'«alpha»,10«alpha»)-. Ergocristine.

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