Cas no 25376-93-6 (Atalantin)

Atalantin structure
Atalantin structure
Product Name:Atalantin
CAS No:25376-93-6
MF:C27H32O9
MW:500.537589073181
CID:256260
Update Time:2024-02-29

Atalantin Chemical and Physical Properties

Names and Identifiers

    • 2-Propenoic acid,3-[(1S,3aS,4aR,4bS,5R,6aR,9aS,9bR,11aS)-1-(3-furanyl)dodecahydro-5-hydroxy-4b,7,7,11a-tetramethyl-3,6-dioxofuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-9a(9H)-yl]-,methyl ester, (2Z)-
    • 7-Deoxo-4-deoxy-4,19-epoxy-7β-hydroxy-6-oxoobacunoic acid methyl ester
    • 2-Propenoic acid,3-[1-(3-furanyl)dodecahydro-5-hydroxy-4b,7,7,11a-tetramethyl-3,6-dioxofuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-9a
    • 2-Propenoicacid,(1S,3aS,4aR,4bS,5S,6aR,9aS,9bR,11aS)-3-[1-(3-furanyl)dodecahydro-5-hydroxy-4b,7,7,11a-tetramethyl-3,6-dioxofuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-9a(9H)-yl]-,methyl ester, (2Z)- (9CI)
    • Atalantin (8CI)
    • Obacunoic acid,7-deoxo-4-deoxy-4,19-epoxy-7-hydroxy-6-oxo-, methyl ester, (7b)-
    • Atalantin
    • CID 101593045
    • 2-Propenoic acid, 3-[(1S,3aS,4aR,4bS,5R,6aR,9aS,9bR,11aS)-1-(3-furanyl)dodecahydro-5-hydroxy-4b,7,7,11a-tetramethyl-3,6-dioxofuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-9a(9H)-yl]-, methyl ester, (2Z)-
    • (+)-Atalantin
    • Inchi： 1S/C27H32O9/c1-23(2)18-17(29)19(30)25(4)15(26(18,13-34-23)10-7-16(28)32-5)6-9-24(3)20(14-8-11-33-12-14)35-22(31)21-27(24,25)36-21/h7-8,10-12,15,18-21,30H,6,9,13H2,1-5H3/b10-7+/t15-,18-,19-,20-,21+,24-,25-,26-,27+/m0/s1
    • InChI Key： KJSXPAGGMDDLNZ-GTEATVJDSA-N
    • SMILES： O1[C@@H]2C(=O)O[C@@H](C3=COC=C3)[C@]3(C)CC[C@@H]4[C@]5(/C=C/C(=O)OC)COC(C)(C)[C@@H]5C([C@@H]([C@@]4(C)[C@]132)O)=O

Computed Properties

  • Exact Mass: 500.205
  • Monoisotopic Mass: 500.205
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 36
  • Rotatable Bond Count: 4
  • Complexity: 1050
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 125
  • XLogP3: 1.646

Experimental Properties

  • Density: 1.37±0.1 g/cm3(Predicted)
  • Boiling Point: 669.0±55.0 °C(Predicted)
  • pka: 12.18±0.70(Predicted)

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