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Home > Encyclopedia > [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate

[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate

[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate structure

[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate 

structure
  • CAS No:

    69091-17-4

  • Formula:

    C23H26O8

  • Chemical Name:

    [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate

  • Synonyms:

    beta-acetoxyisovaleryl-shikonin;beta-acetoxyisovalerylshikonin;69091-17-4;beta-acetoxyisovalerylshikonin;[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate;Butanoic acid, 3-(acetyloxy)-3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (S)-;(S)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 3-acetoxy-3-methylbutanoate;DTXSID60219131;HY-N2188;ZINC13328101;CS-0019496

  • Categories:

    Pharmaceutical Intermediates  >  Bulk Drug Intermediates

[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate Basic Attributes

430.4 g/mol

430.16276778 g/mol

DTXSID60219131

Characteristics

127 Ų

Drug Information

beta-acetoxyisovaleryl-shikonin

Computed Properties

Molecular Weight:430.4
XLogP3:4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:9
Exact Mass:430.16276778
Monoisotopic Mass:430.16276778
Topological Polar Surface Area:127
Heavy Atom Count:31
Complexity:802
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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