(8S,9R,10R,13R,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbaldehyde
PubChem CID: 163051999
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 37.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8S,9R,10R,13R,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C23H33NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OYLWPOLNGAYAOO-HYVCAIAMSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -3.877 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.251 |
| Compound Name | (8S,9R,10R,13R,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 355.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1772364 |
| Inchi | InChI=1S/C23H33NO2/c1-15(24(3)4)19-7-8-21-18-6-5-16-13-17(26)9-11-22(16,2)20(18)10-12-23(19,21)14-25/h9,11,13-15,18-21H,5-8,10,12H2,1-4H3/t15-,18-,19+,20+,21-,22-,23-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CCC4=CC(=O)C=C[C@]34C)C=O)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients