[(3R,4aS,4bR,7R,8aR,9R,10aR)-3-acetyloxy-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-2,5,8-trioxo-4,4b,6,9,10,10a-hexahydro-3H-phenanthren-9-yl] acetate
PubChem CID: 162982790
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3R,4aS,4bR,7R,8aR,9R,10aR)-3-acetyloxy-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-2,5,8-trioxo-4,4b,6,9,10,10a-hexahydro-3H-phenanthren-9-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C24H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WZFBYIVEAOCPFI-FWFURNRRSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.201 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.276 |
| Compound Name | [(3R,4aS,4bR,7R,8aR,9R,10aR)-3-acetyloxy-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-2,5,8-trioxo-4,4b,6,9,10,10a-hexahydro-3H-phenanthren-9-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3176744000000014 |
| Inchi | InChI=1S/C24H32O8/c1-8-22(6)10-14(27)18-23(7)11-15(31-12(2)25)19(28)21(4,5)16(23)9-17(32-13(3)26)24(18,30)20(22)29/h8,15-18,30H,1,9-11H2,2-7H3/t15-,16+,17-,18-,22+,23+,24+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@](C[C@H](C(=O)C2(C)C)OC(=O)C)([C@@H]3[C@@]1(C(=O)[C@@](CC3=O)(C)C=C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Nidus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Inopinatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Celmisia Petriei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cirsium Helenioides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Clusia Torresii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ferula Assa-Foetida (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Handroanthus Guayacan (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Orthosiphon Aristatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Populus Tremula (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Primula Veris (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Senecio Integerrimus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Ulmus Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients