Cas no 97588-26-6 ((3R,4R,4aR,6R,6aS,7S,8R,8aS,8bR,9R,9aS)-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate)

(3R,4R,4aR,6R,6aS,7S,8R,8aS,8bR,9R,9aS)-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate structure
97588-26-6 structure
Product Name:(3R,4R,4aR,6R,6aS,7S,8R,8aS,8bR,9R,9aS)-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate
CAS No:97588-26-6
MF:C25H35NO9
MW:493.546708345413
CID:1991534
PubChem ID:175709
Update Time:2025-04-21

(3R,4R,4aR,6R,6aS,7S,8R,8aS,8bR,9R,9aS)-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate Chemical and Physical Properties

Names and Identifiers

    • (3R,4R,4aR,6R,6aS,7S,8R,8aS,8bR,9R,9aS)-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate
    • Ryanodol, 3-(1H-pyrrole-2-carboxylate), (9-alpha)-
    • 97588-26-6
    • 9-Epiryanodine
    • 9-epi-Ryanodine
    • Inchi： 1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15-,17-,18-,19+,20+,21-,22-,23-,24-,25-/m1/s1
    • InChI Key： JJSYXNQGLHBRRK-UXHWTGHCSA-N
    • SMILES： O1[C@@]2(C[C@]3(C)[C@]4(CC[C@@H](C)[C@H]([C@@]14[C@@]1([C@]3([C@@H]([C@](C(C)C)([C@@]12C)O)OC(C1=CC=CN1)=O)O)O)O)O)O

Computed Properties

  • Exact Mass: 493.231
  • Monoisotopic Mass: 493.231
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 35
  • Rotatable Bond Count: 4
  • Complexity: 1010
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 11
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -0.5
  • Topological Polar Surface Area: 173?2

Experimental Properties

  • Density: 1.55
  • Boiling Point: 714.2°C at 760 mmHg
  • Flash Point: 385.7°C
  • Refractive Index: 1.685

(3R,4R,4aR,6R,6aS,7S,8R,8aS,8bR,9R,9aS)-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate Related Literature

Related Categories

97588-26-6 ((3R,4R,4aR,6R,6aS,7S,8R,8aS,8bR,9R,9aS)-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate) Related Products

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