14-epi-neovibsanin F
PubChem CID: 11452771
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| Compound Synonyms | 14-epi-neovibsanin F, CHEMBL523428 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-2-[(1S,5S,7R,8S,11S)-11-(2-hydroxypropan-2-yl)-8-methyl-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] 3-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C25H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AIMMTSCLXAKBFQ-BXHKPMOXSA-N |
| Fcsp3 | 0.68 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 14-epi-neovibsanin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.256 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 416.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.655359600000001 |
| Inchi | InChI=1S/C25H36O5/c1-15(2)11-22(27)29-10-8-20-23-18(14-30-21(23)12-16(3)26)17-13-25(20,6)9-7-19(17)24(4,5)28/h8,10-11,17,19-21,28H,7,9,12-14H2,1-6H3/b10-8+/t17-,19+,20+,21+,25+/m1/s1 |
| Smiles | CC(=CC(=O)O/C=C/[C@H]1C2=C(CO[C@H]2CC(=O)C)[C@H]3C[C@@]1(CC[C@@H]3C(C)(C)O)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Suspensum (Plant) Rel Props:Source_db:cmaup_ingredients