Cas no 1448-23-3 (Picras-3-en-16-one,11,20-epoxy-1,2,11,12-tetrahydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]-,(1b,2a,11b,12a,15b)-)

Picras-3-en-16-one,11,20-epoxy-1,2,11,12-tetrahydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]-,(1b,2a,11b,12a,15b)- structure
1448-23-3 structure
Product Name:Picras-3-en-16-one,11,20-epoxy-1,2,11,12-tetrahydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]-,(1b,2a,11b,12a,15b)-
CAS No:1448-23-3
MF:C25H36O10
MW:496.547348976135
CID:155956
PubChem ID:441794
Update Time:2025-04-19

Picras-3-en-16-one,11,20-epoxy-1,2,11,12-tetrahydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]-,(1b,2a,11b,12a,15b)- Chemical and Physical Properties

Names and Identifiers

    • Picras-3-en-16-one,11,20-epoxy-1,2,11,12-tetrahydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]-,(1b,2a,11b,12a,15b)-
    • Glaucarubin
    • Picras-3-en-16-one,11,20-epoxy-1,2,11,12-tetrahydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]...
    • (5S,8S,9S,10S,11S,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
    • .beta.-Kirondrin
    • .alpha.-Kirondrin
    • DTXSID201030656
    • Picras-3-en-16-one,20-epoxy-1,2,11,12-tetrahydroxy-15-(2-hydroxy-2-methyl-1-oxobutoxy)-, [1.beta.,2.alpha.,11.beta.,12.alpha.,15.beta.(S)]-
    • MLS002638406
    • NSC14975
    • Glaumeba
    • C08760
    • CHEMBL1997250
    • CHEBI:5370
    • EH6H7VS52J
    • GLAUCARUBIN [MI]
    • Butyric acid, 4-ester with 1,2,3,3a.beta.,4,6a.beta.,7,7a.alpha.,10,11,11a,11b.alpha.-dodecahydro-1.alpha.,2.alpha.,4.beta.,10.alpha.,11.beta.-pentahydroxy-3.alpha.,8,11a.beta.-trimethyl-5H-1,11c.beta.-(epoxymethano)phenanthro[10,1-bc]pyran-5-one
    • PD011569
    • WLN: T C66665/BQ 3AAB S AX KOV RO FUTJ C1 DQ EQ G1 MOVXQ2&1 O1 PQ QQ
    • MK-53
    • [(1S,4R,5R,6R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-methylbutanoate
    • 1448-23-3
    • NCI60_001034
    • Glarubin
    • Simarubaceae
    • GLAUCARUBINE
    • NSC-14975
    • Q27106735
    • PICRAS-3-EN-16-ONE, 11,20-EPOXY-1,2,11,12-TETRAHYDROXY-15-(2-HYDROXY-2-METHYL-1-OXOBUTOXY)-, (1.BETA.,2.ALPHA.,11.BETA.,12.ALPHA.,15.BETA.(S))-
    • SMR001547889
    • SCHEMBL674501
    • b-Kirondrin
    • PD027687
    • Glaucarubina
    • (4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) 2-hydroxy-2-methylbutanoate
    • alpha-Kirondrin
    • Picras-3-en-16-one, 11,20-epoxy-1,2,11,12-tetrahydroxy-15-(2-hydroxy-2-methyl-1-oxobutoxy)-, [1.beta.,2.alpha.,11.beta.,12.alpha.,15.beta.(S)]-
    • MLSMR
    • Inchi： 1S/C25H36O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-18,20,26-28,31-32H,6,8-9H2,1-5H3/t11-,12+,13+,14-,15-,16-,17-,18-,20-,22+,23-,24+,25+/m1/s1
    • InChI Key： LZKVXMYVBSNXER-YZPKDWIXSA-N
    • SMILES： O1C[C@@]23[C@H]4C[C@H]5C(C)=C[C@@H]([C@H]([C@]5(C)[C@H]2[C@@]1([C@@H]([C@H](C)[C@@H]3[C@H](C(=O)O4)OC([C@](C)(CC)O)=O)O)O)O)O

Computed Properties

  • Exact Mass: 496.23100
  • Monoisotopic Mass: 496.23084734g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 10
  • Heavy Atom Count: 35
  • Rotatable Bond Count: 4
  • Complexity: 981
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 13
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -0.2
  • Topological Polar Surface Area: 163?2

Experimental Properties

  • Density: 1.2066 (rough estimate)
  • Melting Point: 252.5°C (rough estimate)
  • Boiling Point: 508.86°C (rough estimate)
  • Refractive Index: 1.5376 (estimate)
  • PSA: 162.98000
  • LogP: -0.35930
  • Specific Rotation: D25 +45° (c = 1.7 in pyridine); D25 +69° (c = 0.6 in methanol)

Picras-3-en-16-one,11,20-epoxy-1,2,11,12-tetrahydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]-,(1b,2a,11b,12a,15b)- Related Literature

1448-23-3 (Picras-3-en-16-one,11,20-epoxy-1,2,11,12-tetrahydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]-,(1b,2a,11b,12a,15b)-) Related Products

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