Cas no 1053189-53-9 ((1S,4aR,5S,6R,7S,11aS,11bS)-1,2,3,4,4a,5,6,6a,7,9,11a,11b-dodecahydro-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxophenanthro[3,2-b]furan-1,5,6-triyl triacetate)

(1S,4aR,5S,6R,7S,11aS,11bS)-1,2,3,4,4a,5,6,6a,7,9,11a,11b-dodecahydro-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxophenanthro[3,2-b]furan-1,5,6-triyl triacetate structure
1053189-53-9 structure
Product Name:(1S,4aR,5S,6R,7S,11aS,11bS)-1,2,3,4,4a,5,6,6a,7,9,11a,11b-dodecahydro-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxophenanthro[3,2-b]furan-1,5,6-triyl triacetate
CAS No:1053189-53-9
MF:C26H34O10
MW:506.542169094086
CID:2007488
PubChem ID:73351991
Update Time:2025-03-29

(1S,4aR,5S,6R,7S,11aS,11bS)-1,2,3,4,4a,5,6,6a,7,9,11a,11b-dodecahydro-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxophenanthro[3,2-b]furan-1,5,6-triyl triacetate Chemical and Physical Properties

Names and Identifiers

    • (1S,4aR,5S,6R,7S,11aS,11bS)-1,2,3,4,4a,5,6,6a,7,9,11a,11b-dodecahydro-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxophenanthro[3,2-b]furan-1,5,6-triyl triacetate
    • 1alpha,6alpha,7beta-triacetoxy-5alpha,14beta-dihydroxycassa-11,13(15)-diene-16,12-lactone
    • 5alpha,14beta-dihydroxy-1alpha,6alpha,7beta-triacetoxy-11,13(15)-cassadien-16,12-olide
    • [ "" ]
    • Neocaesalpin O
    • F92795
    • AKOS040762782
    • [(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
    • CHEMBL2386711
    • 1053189-53-9
    • ((1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho(2,1-f)(1)benzofuran-1-yl) acetate
    • Inchi： 1S/C26H34O10/c1-12(27)33-18-8-9-23(4,5)26(32)22(35-14(3)29)21(34-13(2)28)20-16(24(18,26)6)10-17-15(25(20,7)31)11-19(30)36-17/h10-11,16,18,20-22,31-32H,8-9H2,1-7H3/t16-,18-,20-,21+,22-,24-,25+,26+/m0/s1
    • InChI Key： XKLBSFHFNUCCKY-UXYMEOMDSA-N
    • SMILES： O[C@@]12[C@H]([C@@H]([C@H]3[C@@](C)(C4=CC(=O)OC4=C[C@@H]3[C@@]1(C)[C@H](CCC2(C)C)OC(C)=O)O)OC(C)=O)OC(C)=O

Computed Properties

  • Exact Mass: 506.21500
  • Monoisotopic Mass: 506.21519728g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 10
  • Heavy Atom Count: 36
  • Rotatable Bond Count: 6
  • Complexity: 1090
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.9
  • Topological Polar Surface Area: 146?2

Experimental Properties

  • Color/Form: Powder
  • Density: 1.34±0.1 g/cm3 (20 oC 760 Torr),
  • Boiling Point: 645.2±55.0 °C at 760 mmHg
  • Flash Point: 211.6±25.0 °C
  • Solubility: Slightly soluble (1.1 g/l) (25 o C),
  • PSA: 145.66000
  • LogP: 1.71660
  • Vapor Pressure: 0.0±4.4 mmHg at 25°C

(1S,4aR,5S,6R,7S,11aS,11bS)-1,2,3,4,4a,5,6,6a,7,9,11a,11b-dodecahydro-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxophenanthro[3,2-b]furan-1,5,6-triyl triacetate Security Information

(1S,4aR,5S,6R,7S,11aS,11bS)-1,2,3,4,4a,5,6,6a,7,9,11a,11b-dodecahydro-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxophenanthro[3,2-b]furan-1,5,6-triyl triacetate Pricemore >>

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(1S,4aR,5S,6R,7S,11aS,11bS)-1,2,3,4,4a,5,6,6a,7,9,11a,11b-dodecahydro-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxophenanthro[3,2-b]furan-1,5,6-triyl triacetate Related Literature

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1053189-53-9 ((1S,4aR,5S,6R,7S,11aS,11bS)-1,2,3,4,4a,5,6,6a,7,9,11a,11b-dodecahydro-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxophenanthro[3,2-b]furan-1,5,6-triyl triacetate) Related Products

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