N-[(4R,10R,13S)-17-[1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide
PubChem CID: 5316372
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| Topological Polar Surface Area | 43.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | N-[(4R,10R,13S)-17-[1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C29H50N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJBUWDLFBKJDCK-FZKACNPTSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -3.725 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.665 |
| Compound Name | N-[(4R,10R,13S)-17-[1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.387 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.367232200000001 |
| Inchi | InChI=1S/C29H50N2O2/c1-18(2)17-26(32)31(8)25-14-16-29(5)23-13-15-28(4)21(19(3)30(6)7)11-12-22(28)20(23)9-10-24(29)27(25)33/h17,19-25,27,33H,9-16H2,1-8H3/t19?,20?,21?,22?,23?,24?,25?,27-,28-,29-/m1/s1 |
| Smiles | CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC([C@@H]4O)N(C)C(=O)C=C(C)C)C)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients