[(3R,3aS,4S,5aR,5bR,7aR,11aS,11bS,13aS,13bS)-3-hydroxy-3,5b,8,8,11a,13a-hexamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
PubChem CID: 162844151
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3R,3aS,4S,5aR,5bR,7aR,11aS,11bS,13aS,13bS)-3-hydroxy-3,5b,8,8,11a,13a-hexamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C28H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTAGCJWXVWWMHC-GDEAAFEVSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -4.941 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.263 |
| Compound Name | [(3R,3aS,4S,5aR,5bR,7aR,11aS,11bS,13aS,13bS)-3-hydroxy-3,5b,8,8,11a,13a-hexamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 460.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.022761000000002 |
| Inchi | InChI=1S/C28H44O5/c1-16(29)33-18-13-21-26(5)12-9-19-24(2,3)10-8-11-25(19,4)20(26)14-22(30)27(21,6)17-15-32-28(7,31)23(17)18/h17-21,23,31H,8-15H2,1-7H3/t17-,18-,19+,20-,21+,23-,25-,26+,27+,28+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@@]3(CC[C@H]4[C@@]([C@@H]3CC(=O)[C@@]2([C@@H]5[C@@H]1[C@](OC5)(C)O)C)(CCCC4(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients