Cas no 291535-65-4 (Shegansu B)

Shegansu B structure
Shegansu B structure
Product Name:Shegansu B
CAS No:291535-65-4
MF:C30H26O8
MW:514.522649288177
CID:2087082
PubChem ID:102004735
Update Time:2025-04-21

Shegansu B Chemical and Physical Properties

Names and Identifiers

    • Shegansu B
    • (+)-Shegansu B
    • Parvifolol D
    • rel-(+)-5-[(1E)-2-[(2R,3R)-3-(3,5-Dihydroxyphenyl)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-benzofuranyl]ethenyl]-1,3-benzenediol
    • 291535-65-4
    • FS-7742
    • (+)-Parvifolol D
    • (+)-Shegansu
    • 5-((E)-2-((2S,3S)-3-(3,5-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydro-1-benzofuran-4-yl)ethenyl)benzene-1,3-diol
    • 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol
    • DA-67566
    • Inchi: 1S/C30H26O8/c1-36-24-11-17(4-3-16-7-20(31)13-21(32)8-16)28-27(15-24)38-30(18-5-6-26(37-2)25(35)12-18)29(28)19-9-22(33)14-23(34)10-19/h3-15,29-35H,1-2H3/b4-3+/t29-,30+/m0/s1
    • InChI Key: GWNCSUPBMBWFFK-NRNDYIJXSA-N
    • SMILES: O1C2C=C(C=C(/C=C/C3C=C(C=C(C=3)O)O)C=2[C@H](C2C=C(C=C(C=2)O)O)[C@H]1C1C=CC(=C(C=1)O)OC)OC

Computed Properties

  • Exact Mass: 514.16276778g/mol
  • Monoisotopic Mass: 514.16276778g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 38
  • Rotatable Bond Count: 6
  • Complexity: 772
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.729
  • Topological Polar Surface Area: 129?2

Experimental Properties

  • Color/Form: Powder
  • Density: 1.424±0.06 g/cm3 (20 oC 760 Torr),
  • Boiling Point: 725.9±60.0 °C at 760 mmHg
  • Flash Point: 392.8±32.9 °C
  • Solubility: Insuluble (2.9E-3 g/L) (25 oC),
  • Vapor Pressure: 0.0±2.4 mmHg at 25°C

Shegansu B Security Information

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