3alpha,15-Diacetoxy-12,13-epoxy-trichothec-9-ene
PubChem CID: 54608843
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| Compound Synonyms | NSC633841, NSC-633841, 3.alpha.,15-diacetoxy-12,13-epoxy-trichothec-9-ene |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,9R,11S,12R)-4-acetyloxy-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Molecular Formula | C19H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WICDLKOHDNRYPM-BTNZBONYSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.012 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.993 |
| Compound Name | 3alpha,15-Diacetoxy-12,13-epoxy-trichothec-9-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3076358000000006 |
| Inchi | InChI=1S/C19H26O8/c1-9-5-13-18(7-24-10(2)20,6-12(9)26-11(3)21)17(4)15(23)14(22)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12?,13?,14?,15-,16-,17-,18?,19-/m1/s1 |
| Smiles | CC1=CC2C(CC1OC(=O)C)([C@]3([C@@H](C([C@H]([C@]34CO4)O2)O)O)C)COC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Syringa Pinnafolia (Plant) Rel Props:Source_db:cmaup_ingredients