Cas no 271579-12-5 (Thonningianin B)

Thonningianin B structure
Thonningianin B structure
Product Name:Thonningianin B
CAS No:271579-12-5
MF:C35H30O17
MW:722.602511882782
CID:4551593
PubChem ID:511659
Update Time:2024-11-06

Thonningianin B Chemical and Physical Properties

Names and Identifiers

    • Thonningianin B
    • 1-Propanone, 1-[4-[[4,6-O-[[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-diyl]dicarbonyl]-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-phenyl-
    • 13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
    • SCH 644342
    • 13-[3, 5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3, 4, 5, 11, 12, 21, 22, 23-octahydroxy-9, 14, 17-trioxatetracyclo[17.4.0.02, 7.010, 15]tricosa-1(23), 2, 4, 6, 19, 21-hexaene-8, 18-dione
    • 1-Propanone, 1-[4-[[4,6-O-[[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-diyl]dicarbonyl]-beta-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-phenyl-
    • DTXSID901100353
    • AKOS040760825
    • [3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-octahydroxy-[?]dione
    • 1-[4-[[4,6-O-[[(1S)-4,4',5,5',6,6'-Hexahydroxy[1,1'-biphenyl]-2,2'-diyl]dicarbonyl]-beta-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-phenyl-1-propanone
    • 271579-12-5
    • 607391-94-6
    • LMPK12120466
    • 1-Propanone, 1-(4-((4,6-O-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)hexopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-phenyl-
    • Dibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-9,17-dione, 13-[3,5-dihydroxy-4-(1-oxo-3-phenylpropyl)phenoxy]-11,11a,13,14,15,15a-hexahydro-2,3,4,5,6,7,14,15-octahydroxy-
    • SCH-644342
    • DA-78438
    • 1-[4-[[4,6-O-[[(1S)-4,4a(2),5,5a(2),6,6a(2)-Hexahydroxy[1,1a(2)-biphenyl]-2,2a(2)-diyl]dicarbonyl]-I(2)-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-phenyl-1-propanone
    • Inchi: 1S/C35H30O17/c36-17(7-6-13-4-2-1-3-5-13)25-18(37)8-14(9-19(25)38)50-35-31(46)30(45)32-22(51-35)12-49-33(47)15-10-20(39)26(41)28(43)23(15)24-16(34(48)52-32)11-21(40)27(42)29(24)44/h1-5,8-11,22,30-32,35,37-46H,6-7,12H2
    • InChI Key: UJNCWORGHSATHA-UHFFFAOYSA-N
    • SMILES: OC1C(=C(O)C=C2C(OC3C(C(O)C(OC4C=C(O)C(C(=O)CCC5C=CC=CC=5)=C(O)C=4)OC3COC(=O)C3=CC(O)=C(O)C(O)=C3C=12)O)=O)O

Computed Properties

  • Exact Mass: 722.14829948g/mol
  • Monoisotopic Mass: 722.14829948g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 10
  • Hydrogen Bond Acceptor Count: 17
  • Heavy Atom Count: 52
  • Rotatable Bond Count: 6
  • Complexity: 1250
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 5
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.7
  • Topological Polar Surface Area: 290?2

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