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T2 toxin triol

CAT: 0127-BIT1042-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BIT1042-01Size:1 mg
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CAS Number
34114-98-2
Synonyms
Deacetyl-HT-2 toxin, T-2 Triol
MDL Number
MFCD00078760
Smiles
CC(C)CC(=O)O[C@H]1C[C@@]2(CO)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@]2(C)C34CO4)C=C1C
Additionnal Information
Store at -20°C
Storage Conditions
Store at -20°C
Notes
Delivery of this item to mainland UK is £40, additional charge will be added at order confirmation stage by our sales team.

Chemical Information

T-2 triol
CAS Number34114-98-2
PubChem CID13797589
IUPAC Name[(1S,2R,4S,7R,9R,10R,11S,12S)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
Molecular FormulaC20H30O7
Molecular Weight382.4
XLogP-0.2
Topological Polar Surface Area109
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity675
SMILES
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO
InChI
InChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3/t12-,13+,15+,16+,17+,18+,19+,20-/m0/s1
InChIKey
DDAUKBBLCGQHIP-CAVDVMKYSA-N
Chemical Structure
2D Structure
2D structure of T-2 triol
CAS: 34114-98-2
CID: 13797589
Formula: C20H30O7
MW: 382.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight382.4
XLogP3-0.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass382.19915329
Monoisotopic Mass382.19915329
Topological Polar Surface Area109 Ų
Heavy Atom Count27
Formal Charge0
Complexity675
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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