Cas no 38254-15-8 ((5beta,6beta,17alpha,22R)-14,17,20-trihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione)

(5beta,6beta,17alpha,22R)-14,17,20-trihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione structure
38254-15-8 structure
Product Name:(5beta,6beta,17alpha,22R)-14,17,20-trihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione
CAS No:38254-15-8
MF:C28H38O7
MW:486.59712934494
CID:923247
PubChem ID:301751
Update Time:2025-04-19

(5beta,6beta,17alpha,22R)-14,17,20-trihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione Chemical and Physical Properties

Names and Identifiers

    • (5beta,6beta,17alpha,22R)-14,17,20-trihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione
    • (17S,22R)-5,6β-Epoxy-14,17,20,22-tetrahydroxy-1-oxo-5β-ergosta-2,24-dien-26-oic acid δ-lactone
    • Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-14,17,20,22-tetrahydroxy-1-oxo-, .γ.-lactone, (5.β.,6.β.,17.α.,22R)-
    • (+)-withanolide E
    • Withanolide E
    • NSC 179834
    • Witnanolide E
    • Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-14,17,20,22-tetrahydroxy-1-oxo-, delta-lactone, (5beta,6beta,17alpha,22R)-
    • 14,17,20-Trihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione
    • SCHEMBL2231888
    • Ergosta-2, 5,6-epoxy-14,17,20,22-tetrahydroxy-1-oxo-, .gamma.-lactone
    • DTXSID10959191
    • NSC-179834
    • BDBM50437341
    • Ergosta-2, 5,6-epoxy-14,17,20,22-tetrahydroxy-1-oxo-, .gamma.-lactone, (5.beta.,6.beta.,17.alpha.,22R)-
    • 38254-15-8
    • NSC179834
    • CHEMBL1097107
    • 14,17,20-Trihydroxy-1-oxowitha-2,5,24-trienolide; (14α,17αOH,20S,22R)-form, 5β,6β-Epoxide
    • WITHANOLIDE E Withanolide E Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-14,17,20,22-tetrahydroxy-1-oxo-, .gamma.-lactone Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-14,17,20,22-tetrahydroxy-1-oxo-, .gamma.-lactone, (5.beta.,6.beta.,17.alpha.,22R)-
    • Inchi： 1S/C28H38O7/c1-15-13-20(34-22(30)16(15)2)25(5,31)28(33)12-11-26(32)18-14-21-27(35-21)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-18,20-21,31-33H,8-14H2,1-5H3/t17-,18+,20+,21+,23-,24-,25-,26+,27+,28-/m0/s1
    • InChI Key： RUVPNJSJTWTANE-LFCBYZEKSA-N
    • SMILES： O1[C@@H]2C[C@@H]3[C@H](CC[C@]4(C)[C@]([C@](C)([C@H]5CC(C)=C(C)C(=O)O5)O)(CC[C@@]34O)O)[C@]3(C(C=CC[C@]132)=O)C

Computed Properties

  • Exact Mass: 486.26200
  • Monoisotopic Mass: 486.26175355g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 35
  • Rotatable Bond Count: 2
  • Complexity: 1090
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.7
  • Topological Polar Surface Area: 117?2

Experimental Properties

  • PSA: 116.59000
  • LogP: 2.75440

(5beta,6beta,17alpha,22R)-14,17,20-trihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione Related Literature

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