PrednisoloneAcetate
PubChem CID: 13018150
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| Compound Synonyms | PrednisoloneAcetate, Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11b)-, 412909-14-9, SCHEMBL8000, 11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate, DTXSID50858972, DS-11341, D96088, 21-(acetyloxy)-11,17-dihydroxy-pregna-1,4-diene-3,20-dione, [2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C23H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LRJOMUJRLNCICJ-PBSBYMMBSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -4.121 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.119 |
| Compound Name | PrednisoloneAcetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5834194000000004 |
| Inchi | InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18?,20+,21-,22-,23-/m0/s1 |
| Smiles | CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients