(8S,9R,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-17-[(1S)-1-(methylamino)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 162932381
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8S,9R,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-17-[(1S)-1-(methylamino)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H33NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNHGBSZVNIWLJP-WFYCFNDHSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.09 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.273 |
| Compound Name | (8S,9R,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-17-[(1S)-1-(methylamino)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 343.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 343.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.894868200000001 |
| Inchi | InChI=1S/C22H33NO2/c1-14(23-3)18-6-7-20-17-5-4-15-12-16(25)8-10-21(15,2)19(17)9-11-22(18,20)13-24/h8,10,12,14,17-20,23-24H,4-7,9,11,13H2,1-3H3/t14-,17-,18+,19+,20-,21-,22-/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)CO)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