(E)-N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
PubChem CID: 101726070
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 49.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 842.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (E)-N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C28H44N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWQAUBJBEMSAFZ-QJRNPGCNSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.864 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.268 |
| Compound Name | (E)-N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.34 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.522866400000001 |
| Inchi | InChI=1S/C28H44N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,14,18-23H,9-13,15-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,21-,22-,23-,27+,28+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)NC1=CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC[C@H]2C1=O)CC[C@@H]4[C@H](C)N(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ampelopsis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Arisaema Curvatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cassia Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Goniothalamus Gardneri (Plant) Rel Props:Source_db:cmaup_ingredients