Impranine
PubChem CID: 12111955
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| Compound Synonyms | Impranine, (3S,4aS,6aR,6bS,9S,10aR,11aS,11bR)-9-((1S)-1-((2R,5S)-1,5-dimethylpiperidin-2-yl)ethyl)-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo(a)fluoren-5-one, (3S,4aS,6aR,6bS,9S,10aR,11aS,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one, 571167-90-3 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,4aS,6aR,6bS,9S,10aR,11aS,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C28H45NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWTDTKWYDRWAKX-AVQBBDCLSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -5.039 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.942 |
| Compound Name | Impranine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 427.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 427.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.856022200000002 |
| Inchi | InChI=1S/C28H45NO2/c1-17-6-9-25(29(5)16-17)18(2)19-7-8-22-21-13-26(31)23-12-20(30)10-11-28(23,4)24(21)15-27(22,3)14-19/h7-8,17-25,30H,6,9-16H2,1-5H3/t17-,18-,19+,20-,21-,22-,23+,24-,25+,27+,28-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H](N(C1)C)[C@@H](C)[C@H]2C[C@@]3(C[C@H]4[C@H]([C@@H]3C=C2)CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Stenophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diospyros Lotus (Plant) Rel Props:Source_db:cmaup_ingredients