Cas no 70402-13-0 (Trichothec-9-ene-3,4,15-triol,12,13-epoxy-, 3-acetate, (3a,4b)- (9CI))

Trichothec-9-ene-3,4,15-triol,12,13-epoxy-, 3-acetate, (3a,4b)- (9CI) structure
70402-13-0 structure
Product Name:Trichothec-9-ene-3,4,15-triol,12,13-epoxy-, 3-acetate, (3a,4b)- (9CI)
CAS No:70402-13-0
MF:C17H24O6
MW:324.368865966797
CID:576534
PubChem ID:431810
Update Time:2025-04-19

Trichothec-9-ene-3,4,15-triol,12,13-epoxy-, 3-acetate, (3a,4b)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Trichothec-9-ene-3,4,15-triol,12,13-epoxy-, 3-acetate, (3a,4b)- (9CI)
    • (3β,4α)-4,15-Dihydroxy-12,13-epoxytrichothec-9-en-3-yl acetate
    • Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, 3-acetate, (3alpha,4beta) -
    • [(1S,2R,7R,9R,10R,11S,12S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
    • CHEBI:175141
    • 3-Acetoxyscirpene-4,15-diol
    • (3-alpha,4-beta-)-3-Acetoxyscirpene-4,15-diol
    • 3-ACETOXYSCIRPENOL
    • Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, 3-acetate, (3alpha,4beta)-
    • SCIRPENOL 3-ACETATE
    • NSC298222
    • TRICHOTHEC-9-ENE-3,4,15-TRIOL, 12,13-EPOXY-, 3-ACETATE, (3.ALPHA.,4.BETA.)-
    • 70402-13-0
    • UNII-5L6MAJ6ENI
    • DTXSID20990611
    • 4,15-Dihydroxy-12,13-epoxytrichothec-9-en-3-yl acetate
    • 5L6MAJ6ENI
    • Trichotech-9-ene-3,15-triol, 12,13-epoxy-, 3-acetate, (3.alpha.,4.beta.)-
    • NSC-298222
    • ANGUIDINE DERIV (3-ACETOXYSCIRPENE-4,15-DIOL)
    • (3.alpha.,15-diol
    • NS00123722
    • [11-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
    • Inchi： 1S/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(22-10(2)19)13(20)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3/t11-,12-,13-,14-,15-,16-,17+/m1/s1
    • InChI Key： NFFRTZSZVQIMDJ-OINWIYPRSA-N
    • SMILES： O1C[C@]21[C@H]1[C@@H]([C@H]([C@]2(C)[C@@]2(CO)CCC(C)=C[C@H]2O1)O)OC(C)=O

Computed Properties

  • Exact Mass: 324.15728848g/mol
  • Monoisotopic Mass: 324.15728848g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 23
  • Rotatable Bond Count: 3
  • Complexity: 588
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -0.4
  • Topological Polar Surface Area: 88.5?2

Experimental Properties

  • Density: 1.34
  • Boiling Point: 461.1°C at 760 mmHg
  • Flash Point: 165.4°C
  • Refractive Index: 1.584
  • PSA: 88.52000
  • LogP: 0.55410

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