Cas no 81127-21-1 (2-Butenoic acid,2-methyl-,(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-(2-methyl-1-oxobutoxy)-7-(3-methyl-1-oxobutoxy)-2-oxoazuleno[4,5-b]furan-8-ylester, (2Z)-)

2-Butenoic acid,2-methyl-,(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-(2-methyl-1-oxobutoxy)-7-(3-methyl-1-oxobutoxy)-2-oxoazuleno[4,5-b]furan-8-ylester, (2Z)- structure
81127-21-1 structure
Product Name:2-Butenoic acid,2-methyl-,(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-(2-methyl-1-oxobutoxy)-7-(3-methyl-1-oxobutoxy)-2-oxoazuleno[4,5-b]furan-8-ylester, (2Z)-
CAS No:81127-21-1
MF:C32H46O12
MW:622.700451374054
CID:727415
PubChem ID:5458630
Update Time:2025-04-19

2-Butenoic acid,2-methyl-,(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-(2-methyl-1-oxobutoxy)-7-(3-methyl-1-oxobutoxy)-2-oxoazuleno[4,5-b]furan-8-ylester, (2Z)- Chemical and Physical Properties

Names and Identifiers

    • 2-Butenoic acid,2-methyl-,(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-(2-methyl-1-oxobutoxy)-7-(3-methyl-1-oxobutoxy)-2-oxoazuleno[4,5-b]furan-8-ylester, (2Z)-
    • 2-Butenoic acid, 2-methyl-, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decah ydro-3,3a-dihydroxy-3,6,9-trimethyl-4-(2-methyl-1-oxobutoxy)-7-(3-meth yl-1-oxobutoxy)-2-oxoazuleno(4,5-b)furan-8-yl ester
    • 81127-21-1
    • Thapsitranstagin
    • [(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-(3-methylbutanoyloxy)-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate
    • SCHEMBL21900315
    • Inchi： 1S/C32H46O12/c1-11-16(5)27(35)40-20-14-30(9,44-19(8)33)23-22(26-32(20,39)31(10,38)29(37)43-26)18(7)24(42-28(36)17(6)12-2)25(23)41-21(34)13-15(3)4/h12,15-16,20,23-26,38-39H,11,13-14H2,1-10H3/b17-12-/t16?,20-,23+,24-,25-,26-,30-,31+,32+/m1/s1
    • InChI Key： XHFQVCZACDPUSC-OWKZXDOKSA-N
    • SMILES： O1C([C@@](C)([C@@]2([C@@H](C[C@](C)([C@@H]3[C@H]([C@@H](C(C)=C3[C@@H]12)OC(/C(=C\C)/C)=O)OC(CC(C)C)=O)OC(C)=O)OC(C(C)CC)=O)O)O)=O

Computed Properties

  • Exact Mass: 622.298927
  • Monoisotopic Mass: 622.298927
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 44
  • Rotatable Bond Count: 13
  • Complexity: 1270
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 172
  • XLogP3: 2.4

Experimental Properties

  • Density: 1.25
  • Boiling Point: 665.8°C at 760 mmHg
  • Flash Point: 201°C
  • Refractive Index: 1.54

2-Butenoic acid,2-methyl-,(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-(2-methyl-1-oxobutoxy)-7-(3-methyl-1-oxobutoxy)-2-oxoazuleno[4,5-b]furan-8-ylester, (2Z)- Related Literature

Related Categories

81127-21-1 (2-Butenoic acid,2-methyl-,(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-(2-methyl-1-oxobutoxy)-7-(3-methyl-1-oxobutoxy)-2-oxoazuleno[4,5-b]furan-8-ylester, (2Z)-) Related Products

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