Cas no 82535-76-0 (Myoscorpine)

Myoscorpine structure
Myoscorpine structure
Product Name:Myoscorpine
CAS No:82535-76-0
MF:C20H31NO6
MW:381.463246583939
CID:1806844
PubChem ID:6440700
Update Time:2025-04-21

Myoscorpine Chemical and Physical Properties

Names and Identifiers

    • (2S,3R)-2,3-Dihydroxy-2-isopropylbutanoic acid [[(7R)-5,6,7,7aα-tetrahydro-7β-[(E)-2-methyl-2-butenoyloxy]-3H-pyrrolizin]-1-ylmethyl] ester
    • (1R,7aR)-7-({[(2S,3R)-2,3-dihydroxy-2-(1-methylethyl)butanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate
    • (1R,7aR)-7-({[(2S,3R)-2,3-Dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methyl-2-butenoate
    • 2-Butenoic acid, 2-methyl-, (1R,7aR)-7-(((2S,3R)-2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, (2E)-
    • 2-butenoic acid, 2-methyl-, (1R,7aR)-7-[[[(2S,3R)-2,3-dihydroxy-2-(1-methylethyl)-1-oxobutyl]oxy]methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, (2E)-
    • Myoscorpine
    • [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
    • 2-BUTENOIC ACID, 2-METHYL-, 7-((2,3-DIHYDROXY-2-(1-METHYLETHYL)-1-OXOBUTOXY)METHYL)-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZIN-1-YL ESTER, (1R-(1.ALPHA.(E),7(2S*,3R*),7A.BETA.))-
    • DTXSID00231837
    • Q27266347
    • AKOS040734295
    • 7-TIGLOYLINTERMEDINE
    • DTXCID30154328
    • 82535-76-0
    • UNII-755V48P1HV
    • 755V48P1HV
    • 2-BUTENOIC ACID, 2-METHYL-, 7-((2,3-DIHYDROXY-2-(1-METHYLETHYL)-1-OXOBUTOXY)METHYL)-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZIN-1-YL ESTER, (1R-(1alpha(E),7(2S*,3R*),7Abeta))-
    • (2S,3R)-2,3-Dihydroxy-2-isopropylbutanoic acid [[(7R)-5,6,7,7aalpha-tetrahydro-7beta-[(E)-2-methyl-2-butenoyloxy]-3H-pyrrolizin]-1-ylmethyl] ester
    • Inchi： 1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16-,17-,20+/m1/s1
    • InChI Key： MVWPTZQHBOWRTF-MVEITQORSA-N
    • SMILES： O(C(/C(=C/C)/C)=O)[C@@H]1CCN2CC=C(COC([C@@]([C@@H](C)O)(C(C)C)O)=O)[C@@H]21

Computed Properties

  • Exact Mass: 381.21513771g/mol
  • Monoisotopic Mass: 381.21513771g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 27
  • Rotatable Bond Count: 9
  • Complexity: 640
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.3
  • Topological Polar Surface Area: 96.3?2

Experimental Properties

  • Color/Form: Powder

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