Seneganolide
PubChem CID: 10695684
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| Compound Synonyms | Seneganolide, Senegalide, 301530-12-1, (1S,2R,6R,7R,10R,11S,16S,19S,20S)-6-(furan-3-yl)-20-hydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione, (1S,2R,6R,7R,10R,11S,16S,19S,20S)-6-(furan-3-yl)-20-hydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo(17.2.1.01,10.02,7.011,16.011,20)docosane-4,14,18-trione, CHEMBL2332203, HY-N1284, AKOS032948196, CS-0016688 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,6R,7R,10R,11S,16S,19S,20S)-6-(furan-3-yl)-20-hydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C26H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VIOKSDWKSSMHBF-MQELVVIJSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -4.853 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.2 |
| Compound Name | Seneganolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6820351294117666 |
| Inchi | InChI=1S/C26H30O8/c1-22(2)16-8-18(27)32-12-24(16)15-4-6-23(3)17(9-19(28)33-21(23)13-5-7-31-11-13)25(15)10-14(20(22)29)26(24,30)34-25/h5,7,11,14-17,21,30H,4,6,8-10,12H2,1-3H3/t14-,15+,16-,17+,21-,23+,24+,25+,26-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@@]4([C@@H]1CC(=O)O[C@H]2C5=COC=C5)C[C@H]6C(=O)C([C@H]7[C@@]3([C@]6(O4)O)COC(=O)C7)(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients