Cas no 28513-29-3 ((1R)-2,3,5,7aβ-Tetrahydro-1α-hydroxy-7-[[[(2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methyl-2-butenoyloxy]pentanoyl]oxy]methyl]-1H-pyrrolizine 4-oxide)

(1R)-2,3,5,7aβ-Tetrahydro-1α-hydroxy-7-[[[(2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methyl-2-butenoyloxy]pentanoyl]oxy]methyl]-1H-pyrrolizine 4-oxide structure
28513-29-3 structure
Product Name:(1R)-2,3,5,7aβ-Tetrahydro-1α-hydroxy-7-[[[(2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methyl-2-butenoyloxy]pentanoyl]oxy]methyl]-1H-pyrrolizine 4-oxide
CAS No:28513-29-3
MF:C20H31NO7
MW:397.462646722794
CID:271894
Update Time:2024-02-29

(1R)-2,3,5,7aβ-Tetrahydro-1α-hydroxy-7-[[[(2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methyl-2-butenoyloxy]pentanoyl]oxy]methyl]-1H-pyrrolizine 4-oxide Chemical and Physical Properties

Names and Identifiers

    • 2-Butenoic acid,2-methyl-,(1R,2S)-2-hydroxy-1,3-dimethyl-2-[[[(1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-4-oxido-1H-pyrrolizin-7-yl]methoxy]carbonyl]butylester, (2E)-
    • (1R)-2,3,5,7aβ-Tetrahydro-1α-hydroxy-7-[[[(2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methyl-2-butenoyloxy]pentanoyl]oxy]methyl]-1H-pyrrolizine 4-oxide
    • Anadoline N-oxide
    • 2-Butenoic acid, 2-methyl-,2-hydroxy-1,3-dimethyl-2-[[(2,3,5,7a-tetrahydro-1-hydroxy-4-oxido-1H-pyrrolizin-7-yl)methoxy]carbonyl]butylester, [1R-[1a,7[1R*(E),2S*],7ab]]-
    • 2-Butenoicacid, 2-methyl-,2-hydroxy-1,3-dimethyl-2-[[(2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methoxy]carbonyl]butylester, N-oxide, [1R-[1a,7[1R*(E),2S*],7ab]]-
    • Anadolin
    • Anadoline (8CI)
    • Anadoline
    • CID 102115628
    • 2-Butenoic acid, 2-methyl-, (1R,2S)-2-hydroxy-1,3-dimethyl-2-[[[(1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-4-oxido-1H-pyrrolizin-7-yl]methoxy]carbonyl]butyl ester, (2E)-
    • Inchi： 1S/C20H31NO7/c1-5-12(2)19(24)27-10-13(3)18(23)14(4)20(25)28-11-15-6-8-21(26)9-7-16(22)17(15)21/h5-6,13-14,16-18,22-23H,7-11H2,1-4H3/b12-5+/t13?,14-,16-,17-,18+,21?/m1/s1
    • InChI Key： BIKQEQZZNGCJDA-KSIKZPOJSA-N
    • SMILES： [O-][N+]12CC=C(COC([C@H](C)[C@H](C(C)COC(/C(=C/C)/C)=O)O)=O)[C@@H]1[C@@H](CC2)O

Computed Properties

  • Exact Mass: 397.21
  • Monoisotopic Mass: 397.21
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 28
  • Rotatable Bond Count: 10
  • Complexity: 659
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 111

Experimental Properties

  • Color/Form: Powder
  • pka: 11.72±0.29(Predicted)

(1R)-2,3,5,7aβ-Tetrahydro-1α-hydroxy-7-[[[(2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methyl-2-butenoyloxy]pentanoyl]oxy]methyl]-1H-pyrrolizine 4-oxide Related Literature

Related Categories

28513-29-3 ((1R)-2,3,5,7aβ-Tetrahydro-1α-hydroxy-7-[[[(2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methyl-2-butenoyloxy]pentanoyl]oxy]methyl]-1H-pyrrolizine 4-oxide) Related Products

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