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

CAS Registry Number®

98813-18-4
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CAS Name

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

Molecular Formula

C23H32O9

Molecular Mass

452.49

Cite this Page

Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-butanoate, (3α,4β,8α)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=98813-18-4 (retrieved 2024-05-21) (CAS RN: 98813-18-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    148-149 °C

Source(s)

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

Other Names and Identifiers

InChI

InChI=1S/C23H32O9/c1-6-7-17(26)31-15-9-22(10-28-13(3)24)16(8-12(15)2)32-20-18(27)19(30-14(4)25)21(22,5)23(20)11-29-23/h8,15-16,18-20,27H,6-7,9-11H2,1-5H3/t15-,16+,18+,19+,20+,21+,22+,23-/m0/s1

InChIKey

InChIKey=QAZLVSRKBUTUHB-MXINJKJASA-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(CCC)=O)C(C)=C4)[H])[H])CO3

Canonical SMILES

O=C(OCC12CC(OC(=O)CCC)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-butanoate, (3α,4β,8α)-
  • Spiro[2,5-methano-1-benzoxepin-10,2′-oxirane], trichothec-9-ene-3,4,8,15-tetrol deriv.

Deleted or Replaced CAS Registry Numbers

116163-73-6

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