[(5R,7R,8R,9R,10R,12S,13S,17R)-7-hydroxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-12-yl] acetate
PubChem CID: 5322177
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(5R,7R,8R,9R,10R,12S,13S,17R)-7-hydroxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-12-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C28H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KKTJDDVHQFZFRJ-UJTWZMNXSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -4.216 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.793 |
| Compound Name | [(5R,7R,8R,9R,10R,12S,13S,17R)-7-hydroxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.290751800000002 |
| Inchi | InChI=1S/C28H36O7/c1-14(29)34-22-13-19-26(4)10-9-20(30)25(2,3)18(26)12-21(31)28(19,6)17-8-7-16(27(17,22)5)15-11-23(32)35-24(15)33/h8-11,16,18-19,21-22,24,31,33H,7,12-13H2,1-6H3/t16-,18-,19+,21+,22-,24?,26-,27-,28-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@]3(C=CC(=O)C([C@@H]3C[C@H]([C@]2(C4=CC[C@H]([C@]14C)C5=CC(=O)OC5O)C)O)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Turraea Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients