Trichothec-9-en-8-one,13-epoxy-4-hydroxy-, crotonate
PubChem CID: 49789068
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| Compound Synonyms | Trichothecine, 6379-69-7, NSC92492, Trichothec-9-en-8-one,13-epoxy-4-hydroxy-, crotonate, WLN: T4 C5 I6 C6 A B 2CG N BO HO JUTJ D1 EOV1U2 K1 N1, Trichothec-9-en-8-one,13-epoxy-4-[(1-oxo-2-butenyl)oxy]-, (4.beta.)- |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(12R)-1,2,5-trimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (E)-but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C19H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LJWZOKOFCBPNAG-JGVKRIKOSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -3.832 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.144 |
| Compound Name | Trichothec-9-en-8-one,13-epoxy-4-hydroxy-, crotonate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8998552 |
| Inchi | InChI=1S/C19H24O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,13-15H,8-10H2,1-4H3/b6-5+/t13?,14?,15?,17?,18?,19-/m1/s1 |
| Smiles | C/C=C/C(=O)OC1CC2[C@@]3(C1(C4(CC(=O)C(=CC4O2)C)C)C)CO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients