Cas no 55279-87-3 (3-[(3α,4aR)-1α-(Furan-3-yl)tetradecahydro-3,5,6-trioxo-4bβ,7,7,11aα-tetramethylfuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-9aα-yl]propenoic acid methyl ester)

3-[(3α,4aR)-1α-(Furan-3-yl)tetradecahydro-3,5,6-trioxo-4bβ,7,7,11aα-tetramethylfuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-9aα-yl]propenoic acid methyl ester structure
55279-87-3 structure
Product Name:3-[(3α,4aR)-1α-(Furan-3-yl)tetradecahydro-3,5,6-trioxo-4bβ,7,7,11aα-tetramethylfuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-9aα-yl]propenoic acid methyl ester
CAS No:55279-87-3
MF:C27H30O9
MW:498.521708965302
CID:385263
Update Time:2024-02-29

3-[(3α,4aR)-1α-(Furan-3-yl)tetradecahydro-3,5,6-trioxo-4bβ,7,7,11aα-tetramethylfuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-9aα-yl]propenoic acid methyl ester Chemical and Physical Properties

Names and Identifiers

    • 2-Propenoicacid, 3-[(1S,3aS,4aR,4bR,6aR,9aS,9bR,11aS)-1-(3-furanyl)dodecahydro-4b,7,7,11a-tetramethyl-3,5,6-trioxofuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-9a(9H)-yl]-, methyl ester, (2Z)-
    • 3-[(3α,4aR)-1α-(Furan-3-yl)tetradecahydro-3,5,6-trioxo-4bβ,7,7,11aα-tetramethylfuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-9aα-yl]propenoic acid methyl ester
    • 2-Propenoicacid, 3-[1-(3-furanyl)dodecahydro-4b,7,7,11a-tetramethyl-3,5,6-trioxofuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-9a(9H)-yl]-, methyl ester, [1S-[1a,3aa,4aS*,4bb,6aa,9aa(Z),9ba,11aa]]-
    • Dehydroatalantin
    • Furo[3',4':5,6]naphth[2,1-c]oxireno[d]pyran, obacunoic acid deriv.
    • Obacunoicacid, 4-deoxy-4,19-epoxy-6-oxo-, methyl ester
    • CID 101281327
    • 4-Deoxy-4,19-epoxy-6-oxoobacunoic acid methyl
    • 2-Propenoic acid, 3-[(1S,3aS,4aR,4bR,6aR,9aS,9bR,11aS)-1-(3-furanyl)dodecahydro-4b,7,7,11a-tetramethyl-3,5,6-trioxofuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-9a(9H)-yl]-, methyl ester, (2Z)-
    • Inchi： 1S/C27H30O9/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/h7-8,10-12,15,18,20-21H,6,9,13H2,1-5H3/b10-7+/t15?,18?,20-,21?,24-,25-,26-,27+/m0/s1
    • InChI Key： LDDPNRPNOHWFQH-XVHSPFGVSA-N
    • SMILES： O1C2C(=O)O[C@@H](C3=COC=C3)[C@]3(C)CCC4[C@]5(/C=C/C(=O)OC)COC(C)(C)C5C(C([C@@]4(C)[C@]132)=O)=O

Computed Properties

  • Exact Mass: 498.189
  • Monoisotopic Mass: 498.189
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 36
  • Rotatable Bond Count: 4
  • Complexity: 1090
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 3
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 122
  • XLogP3: 1.076

3-[(3α,4aR)-1α-(Furan-3-yl)tetradecahydro-3,5,6-trioxo-4bβ,7,7,11aα-tetramethylfuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-9aα-yl]propenoic acid methyl ester Related Literature

Related Categories

55279-87-3 (3-[(3α,4aR)-1α-(Furan-3-yl)tetradecahydro-3,5,6-trioxo-4bβ,7,7,11aα-tetramethylfuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-9aα-yl]propenoic acid methyl ester) Related Products

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