Cas no 21019-30-7 (METHYLLYCACONITINE CITRATE MLA:SYNTHETIC)

METHYLLYCACONITINE CITRATE MLA:SYNTHETIC structure
21019-30-7 structure
Product Name:METHYLLYCACONITINE CITRATE MLA:SYNTHETIC
CAS No:21019-30-7
MF:C37H50N2O10
MW:682.800311565399
CID:910952
PubChem ID:441748
Update Time:2025-04-19

METHYLLYCACONITINE CITRATE MLA:SYNTHETIC Chemical and Physical Properties

Names and Identifiers

    • METHYLLYCACONITINE CITRATE MLA:SYNTHETIC
    • methyllycaconitine hydrochloride
    • [1α,4(S),6β,14α,16β]-20-Ethyl-1,6,14,16-tetraMethoxy-4-[[[2-(3-Methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl]oxy]Methyl]aconitane-7,8-diolcitrate
    • Aconitane-7,8-diol, 20-ethyl-1,6,14,16-tetramethoxy-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-, (1alpha,4(S),6beta,14alpha,16beta)-
    • Aconitane-7,8-diol, 20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,14,16-tetramethoxy-, (1-alpha,4(S),6-beta,14-alpha,16-beta)-
    • BRN 0076234
    • Delartine
    • Delsemidine
    • Lycaconitine, methyl-
    • Methyllycaconitine
    • Methyllycaconitine citrate
    • 21019-30-7
    • CHEBI:182007
    • Methyllycaconitine Perchlorate, Delphinium sp.
    • NSC624746
    • CHEBI:91631
    • Q3333710
    • Q27163459
    • (11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
    • MELLICTINE
    • BRD-A32164164-048-01-4
    • NS00094684
    • SCHEMBL454349
    • LSM-1457
    • (ethyl-dihydroxy-tetramethoxy-[?]yl)methyl 2-(3-methyl-2,5-dioxo-pyrrolidin-1-yl)benzoate
    • Aconitane-7,8-diol, 20-ethyl-1,6,14,16-tetramethoxy-4-[[[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoyl]oxy]methyl]-, (1alpha,6beta,14alpha,16beta)-
    • (20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl)methyl 2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate
    • CHEBI:426778
    • C08699
    • [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
    • 1356-60-1
    • XLTANAWLDBYGFU-UHFFFAOYSA-N
    • Inchi： 1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3
    • InChI Key： XLTANAWLDBYGFU-UHFFFAOYSA-N
    • SMILES： OC12C(C3C4(COC(C5=CC=CC=C5N5C(CC(C)C5=O)=O)=O)CCC(C3(C3CC5C(CC1(C3C5OC)O)OC)C2N(CC)C4)OC)OC

Computed Properties

  • Exact Mass: 682.34654580g/mol
  • Monoisotopic Mass: 682.34654580g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 49
  • Rotatable Bond Count: 10
  • Complexity: 1380
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 12
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1
  • Topological Polar Surface Area: 144?2

Experimental Properties

  • Density: 1.1852 (rough estimate)
  • Boiling Point: 694.34°C (rough estimate)
  • Refractive Index: 1.5300 (estimate)
  • Solubility: H2O: 42?mg/mL

METHYLLYCACONITINE CITRATE MLA:SYNTHETIC Security Information

  • WGK Germany：3

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