Cas no 54781-72-5 (7,9a-Methano-9aH-cyclopenta[b]heptalene-2,4,8,11,11a,12(9H)-hexol,octahydro-1,1,4,8-tetramethyl-, 11-acetate,(2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)- (9CI))

7,9a-Methano-9aH-cyclopenta[b]heptalene-2,4,8,11,11a,12(9H)-hexol,octahydro-1,1,4,8-tetramethyl-, 11-acetate,(2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)- (9CI) structure
54781-72-5 structure
Product Name:7,9a-Methano-9aH-cyclopenta[b]heptalene-2,4,8,11,11a,12(9H)-hexol,octahydro-1,1,4,8-tetramethyl-, 11-acetate,(2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)- (9CI)
CAS No:54781-72-5
MF:C22H36O7
MW:412.51704788208
CID:384996
PubChem ID:3042886
Update Time:2025-04-19

7,9a-Methano-9aH-cyclopenta[b]heptalene-2,4,8,11,11a,12(9H)-hexol,octahydro-1,1,4,8-tetramethyl-, 11-acetate,(2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 7,9a-Methano-9aH-cyclopenta[b]heptalene-2,4,8,11,11a,12(9H)-hexol,octahydro-1,1,4,8-tetramethyl-, 11-acetate,(2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)- (9CI)
    • 7,9a-Methano-9aH-cyclopenta[b]heptalene-2,4,8,11,11a,12(9H)-hexol,octahydro-1,1,4,8-tetramethyl-, 11-acetate,(2S,3aS,4R,4aR,7
    • Rhodomollein XIII
    • DTXSID70970105
    • 6-O-Acetylgrayanotoxin III
    • Grayanotoxane-3,5,6,10,14,16-hexol, 6-acetate, (3-beta,6-beta,14R)-
    • 54781-72-5
    • 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate
    • (-)-Rhodomollein XIII
    • Inchi： 1S/C22H36O7/c1-11(23)29-16-9-21-10-19(4,26)12(17(21)25)6-7-13(21)20(5,27)14-8-15(24)18(2,3)22(14,16)28/h12-17,24-28H,6-10H2,1-5H3/t12?,13-,14-,15-,16+,17-,19+,20+,21?,22-/m0/s1
    • InChI Key： FAQBWQCBGONEEW-NRRITJRQSA-N
    • SMILES： O[C@@]1(C)[C@@H]2C[C@@H](C(C)(C)[C@]2([C@@H](CC23C[C@](C)(C(CC[C@H]21)[C@@H]3O)O)OC(C)=O)O)O

Computed Properties

  • Exact Mass: 412.24610348g/mol
  • Monoisotopic Mass: 412.24610348g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 29
  • Rotatable Bond Count: 2
  • Complexity: 724
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.8
  • Topological Polar Surface Area: 127?2

7,9a-Methano-9aH-cyclopenta[b]heptalene-2,4,8,11,11a,12(9H)-hexol,octahydro-1,1,4,8-tetramethyl-, 11-acetate,(2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)- (9CI) Related Literature

Related Categories

54781-72-5 (7,9a-Methano-9aH-cyclopenta[b]heptalene-2,4,8,11,11a,12(9H)-hexol,octahydro-1,1,4,8-tetramethyl-, 11-acetate,(2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)- (9CI)) Related Products

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