Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-hexanoate, (3α,4β,8α)-

CAS Registry Number®

118143-01-4

CAS Name

Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-hexanoate, (3α,4β,8α)-

Molecular Formula

C25H36O9

Molecular Mass

480.55

Cite this Page

Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-hexanoate, (3α,4β,8α)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=118143-01-4 (retrieved 2024-11-05) (CAS RN: 118143-01-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    146-147 °C

Source(s)

  • (1) Denotes property values from the ZIC/VINITI data file provided by InfoChem.

Other Names and Identifiers

InChI

InChI=1S/C25H36O9/c1-6-7-8-9-19(28)33-17-11-24(12-30-15(3)26)18(10-14(17)2)34-22-20(29)21(32-16(4)27)23(24,5)25(22)13-31-25/h10,17-18,20-22,29H,6-9,11-13H2,1-5H3/t17-,18+,20+,21+,22+,23+,24+,25-/m0/s1

InChIKey

InChIKey=NTQOBLPQKXJXCZ-RKESYOIOSA-N

SMILES

C[C@@]12[C@@]3([C@@]([C@H](O)[C@H]1OC(C)=O)(O[C@]4([C@]2(COC(C)=O)C[C@H](OC(CCCCC)=O)C(C)=C4)[H])[H])CO3

Canonical SMILES

O=C(OCC12CC(OC(=O)CCCCC)C(=CC2OC3C(O)C(OC(=O)C)C1(C)C43OC4)C)C

Other Names for this Substance

  • Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-hexanoate, (3α,4β,8α)-
  • Spiro[2,5-methano-1-benzoxepin-10,2′-oxirane], trichothec-9-ene-3,4,8,15-tetrol deriv.
  • 8-n-Hexanoylneosolaniol
  • Neosolaniol 8-hexanoate