(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-(methylamino)ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 162916360
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-(methylamino)ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C22H35NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTVILJWNNLIWMP-HOFZUOGSSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.11 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.96 |
| Compound Name | (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-(methylamino)ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 329.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 329.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.548273600000001 |
| Inchi | InChI=1S/C22H35NO/c1-14(23-4)18-7-8-19-17-6-5-15-13-16(24)9-11-21(15,2)20(17)10-12-22(18,19)3/h13-14,17-20,23H,5-12H2,1-4H3/t14-,17+,18-,19+,20+,21+,22-/m1/s1 |
| Smiles | C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)NC |
| 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