Cas no 11032-41-0 (Ergotoxine, dihydro-)

Ergotoxine, dihydro- structure
Ergotoxine, dihydro- structure
Product Name:Ergotoxine, dihydro-
CAS No:11032-41-0
MF:C34H41N5O8S
MW:679.783047437668
CID:151003
PubChem ID:6420006
Update Time:2025-04-19

Ergotoxine, dihydro- Chemical and Physical Properties

Names and Identifiers

    • Ergotoxine, dihydro-
    • DIHYDROERGOTAMINE
    • Dihydroergotamine Methanesulfonate Salt
    • 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine,ergotoxine deriv.
    • 9,10-Dihydroergotoxine
    • Co-dergocrine
    • DCCK
    • DHETX
    • Dihydroergotoxin
    • Dihydroergotoxine
    • Indolo[4,3-fg]quinoline, ergotoxine deriv.
    • dihydro-ergotoxin
    • DIHYDROERGOTAMINE MESYLATE
    • Ergotoxine, dihydro- (8CI, 9CI)
    • DIHYDROERGOTAMINE METHANESULFONATE
    • F85120
    • MLS002207048
    • 910882-42-7
    • 11032-41-0
    • HMS3886K22
    • EN300-122619
    • 6190-39-2
    • Dihydroergotamine for peak identification, European Pharmacopoeia (EP) Reference Standard
    • MFCD00058615
    • (6aR,9R)-N-((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide methanesulfonate
    • Dihydroergotamine mesylate, United States Pharmacopeia (USP) Reference Standard
    • (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid
    • SMR001230668
    • D2633
    • Dihydroergotamine for peak identification
    • (4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide; methanesulfonic acid
    • Prestwick_746
    • Q16633838
    • SCHEMBL40844
    • (6aR,9R)-N-((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide
    • MLS002153175
    • CHEMBL1396675
    • Dihydroergotamine mesilate, European Pharmacopoeia (EP) Reference Standard
    • Dihydroergotamine methanesulfonate salt, powder
    • MFCD05618219
    • HMS2231H03
    • Dihydro Ergotamine Mesylate
    • (6aR,9R)-N-((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide methanesulfonate
    • Inchi： 1S/C33H37N5O5.CH4O3S/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;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23?,25-,26+,27+,32-,33+;/m1./s1
    • InChI Key： ADYPXRFPBQGGAH-WVVAGBSPSA-N
    • SMILES： S(C)(=O)(=O)O.O1[C@](C)(C(N2[C@@H](CC3C=CC=CC=3)C(N3CCC[C@H]3[C@]12O)=O)=O)NC([C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2C1)=O

Computed Properties

  • Exact Mass: 679.26783
  • Monoisotopic Mass: 679.268
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 48
  • Rotatable Bond Count: 4
  • Complexity: 1260
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 7
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 181A^2

Experimental Properties

  • Color/Form: powder
  • Melting Point: 232°C
  • Boiling Point: 1001.8°C at 760 mmHg
  • Flash Point: 559.7°C
  • Refractive Index: -20 ° (C=0.25, JP Method)
  • Solubility: methanol: 21?mg/mL
  • PSA: 172.58
  • LogP: 2.87050

Ergotoxine, dihydro- Security Information

  • WGK Germany：3
  • Hazard Category Code： 20/21/22
  • Safety Instruction： 36
  • RTECS：KE7920000
  • Hazardous Material Identification： Xn
  • Risk Phrases：20/21/22
  • Safety Term：A poison by subcutaneous route. When heated to decomposition it emits acrid smoke and irritating vapors.

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