Cas no 31146-56-2 (3-Pyridinecarboxylic acid [(3R,10R)-6β,7β,10-triacetoxy-5aβ-acetoxymethyl-3,4,5,5a,6,7,8,9-octahydro-9α-hydroxy-2,2,9-trimethyl-3β,9aβ-methano-2H-1-benzoxepin-5α-yl] ester)

3-Pyridinecarboxylic acid [(3R,10R)-6β,7β,10-triacetoxy-5aβ-acetoxymethyl-3,4,5,5a,6,7,8,9-octahydro-9α-hydroxy-2,2,9-trimethyl-3β,9aβ-methano-2H-1-benzoxepin-5α-yl] ester structure
31146-56-2 structure
Product Name:3-Pyridinecarboxylic acid [(3R,10R)-6β,7β,10-triacetoxy-5aβ-acetoxymethyl-3,4,5,5a,6,7,8,9-octahydro-9α-hydroxy-2,2,9-trimethyl-3β,9aβ-methano-2H-1-benzoxepin-5α-yl] ester
CAS No:31146-56-2
MF:C29H37NO12
MW:591.603589773178
CID:310832
Update Time:2024-03-04

3-Pyridinecarboxylic acid [(3R,10R)-6β,7β,10-triacetoxy-5aβ-acetoxymethyl-3,4,5,5a,6,7,8,9-octahydro-9α-hydroxy-2,2,9-trimethyl-3β,9aβ-methano-2H-1-benzoxepin-5α-yl] ester Chemical and Physical Properties

Names and Identifiers

    • 3-Pyridinecarboxylicacid,(3R,5S,5aR,6R,7S,9S,9aS,10R)-6,7,10-tris(acetyloxy)-5a-[(acetyloxy)methyl]octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-5-ylester (9CI)
    • 3-Pyridinecarboxylic acid [(3R,10R)-6β,7β,10-triacetoxy-5aβ-acetoxymethyl-3,4,5,5a,6,7,8,9-octahydro-9α-hydroxy-2,2,9-trimethyl-3β,9aβ-methano-2H-1-benzoxepin-5α-yl] ester
    • 2H-3,9a-Methano-1-benzoxepin,3-pyridinecarboxylic acid deriv.
    • 3-Pyridinecarboxylicacid,6,7,10-tris(acetyloxy)-5a-[(acetyloxy)methyl]octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-5-ylester, [3R-(3a,5b,5aa,6a,7a,9b,9aa,10R*)]-
    • 4aH,7bH-Eudesmane-1b,2b,4,6a,9a,15-hexol, 5,11-epoxy-,1,2,6,15-tetraacetate 9-nicotinate (8CI)
    • Maytine
    • CID 101324728
    • 3-Pyridinecarboxylic acid, (3R,5S,5aR,6R,7S,9S,9aS,10R)-6,7,10-tris(acetyloxy)-5a-[(acetyloxy)methyl]octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-5-yl ester (9CI)
    • Inchi： 1S/C29H37NO12/c1-15(31)37-14-28-22(41-25(35)19-9-8-10-30-13-19)11-20-23(39-17(3)33)29(28,42-26(20,5)6)27(7,36)12-21(38-16(2)32)24(28)40-18(4)34/h8-10,13,20-24,36H,11-12,14H2,1-7H3/t20-,21+,22+,23-,24+,27+,28-,29+/m1/s1
    • InChI Key： RPUCXGXPWYXBOD-SIZYBXGNSA-N
    • SMILES： O1C(C)(C)[C@@H]2C[C@@H]([C@]3(COC(C)=O)[C@H]([C@H](C[C@@](C)([C@]13[C@@H]2OC(C)=O)O)OC(C)=O)OC(C)=O)OC(C1C=NC=CC=1)=O

Computed Properties

  • Exact Mass: 591.232
  • Monoisotopic Mass: 591.232
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 13
  • Heavy Atom Count: 42
  • Rotatable Bond Count: 12
  • Complexity: 1120
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 174
  • XLogP3: 1.07

Experimental Properties

  • Density: 1.34±0.1 g/cm3(Predicted)
  • Boiling Point: 637.0±55.0 °C(Predicted)
  • pka: 13.30±0.70(Predicted)

3-Pyridinecarboxylic acid [(3R,10R)-6β,7β,10-triacetoxy-5aβ-acetoxymethyl-3,4,5,5a,6,7,8,9-octahydro-9α-hydroxy-2,2,9-trimethyl-3β,9aβ-methano-2H-1-benzoxepin-5α-yl] ester Related Literature

Related Categories

31146-56-2 (3-Pyridinecarboxylic acid [(3R,10R)-6β,7β,10-triacetoxy-5aβ-acetoxymethyl-3,4,5,5a,6,7,8,9-octahydro-9α-hydroxy-2,2,9-trimethyl-3β,9aβ-methano-2H-1-benzoxepin-5α-yl] ester) Related Products

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