Chemical Properties of ERGOCRYPTINE

ERGOCRYPTINE

InChI
InChI=1S/C32H41N5O5/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/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)
InChI Key
YDOTUXAWKBPQJW-UHFFFAOYSA-N
Formula
C32H41N5O5
SMILES
CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12
Molecular Weight1
575.71
Other Names
  • (5'«alpha»)-12'-Hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione
  • 12'-Hydroxy-2'-(1-methylethyl)-5'-«alpha»-(2-methylpropyl)ergotaman-3',6',18-trione
  • 12'-hydroxy-5'«alpha»-isobutyl-2'-isopropylergotaman-3',6',18-trione
  • Ergocryptine
  • Ergokryptine
  • «alpha»-Ergocryptine
  • «alpha»-Ergokryptine
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Physical Properties

Property Value Unit Source
IE 7.48 eV Relay (1.0) Calculated Property
logPoct/wat 1.948 Crippen Calculated Property
McVol 430.570 ml/mol McGowan Calculated Property

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Similar Compounds

Nalmefene. DIHYDROERGOTAMINE. Strychnine. Dehydrojaconine. ERGOTAMINE. DIHYDROERGOKRYPTINE. 3-O,6-O,N-Triacetylnormorphine. Xanthine riboside, TMS. Diacetylmorphine. 9H-Purine, 9-[2-deoxy-3-O-(trimethylsilyl)-«beta»-D-erythro-pentofuranosyl]-6-(trimethylsiloxy)-2-[(trimethylsilyl)amino]-, 5'-[bis(trimethylsilyl) phospate]. Ergocristine. Triazolo[4,5-d]pyrimidin-7-ol,3h-v-, 5-amino-3-(2',3'-o-isopropylidene-beta-d-ribofuranosyl)-, 5'-diphenyl phosphate (keto form). Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3«beta»,5«alpha»,11R,13«beta»,19«alpha»)-. Benzylmorphine. OXYCOLCHICINE.

Find more compounds similar to ERGOCRYPTINE.

Sources

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