Allopregnane-3,7,11,20-tetraone
PubChem CID: 91692086
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| Compound Synonyms | NNKBGWUDXNMXEC-YERAMUOESA-N, Allopregnane-3,7,11,20-tetraone, Pregnane-3,7,11,20-tetrone #, Allopregnane-3,7,11,20-tetra-one |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,11-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NNKBGWUDXNMXEC-YERAMUOESA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -1.484 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.059 |
| Compound Name | Allopregnane-3,7,11,20-tetraone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.665596200000001 |
| Inchi | InChI=1S/C21H28O4/c1-11(22)14-4-5-15-18-16(24)9-12-8-13(23)6-7-20(12,2)19(18)17(25)10-21(14,15)3/h12,14-15,18-19H,4-10H2,1-3H3/t12?,14-,15+,18-,19+,20+,21-/m1/s1 |
| Smiles | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2C(=O)CC4[C@@]3(CCC(=O)C4)C)C |
| 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