6,7-Dihydroneridienone A
PubChem CID: 155941
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| Compound Synonyms | 6,7-Dihydroneridienone A, 72959-46-7, (8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one, 12-hydroxypregna-4,16-diene-3,20-dione, CHEMBL479126, SCHEMBL13833037, DTXSID80993729, Pregna-4,16-diene-3,20-dione, 12-hydroxy-, (12beta)-, AKOS032948979, FS-8693, CS-0023133, (3aS,3bR,9aR,9bS,11R,11aS)-1-acetyl-11-hydroxy-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C21H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZTDAXWJYRPVTPO-GGLFOPPFSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.761 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.15 |
| Compound Name | 6,7-Dihydroneridienone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.410602400000001 |
| Inchi | InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h6,10,15,17-19,24H,4-5,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1 |
| Smiles | CC(=O)C1=CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all