(E)-N-[(5R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-4-oxo-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
PubChem CID: 162988786
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (E)-N-[(5R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-4-oxo-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C27H40N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLFDVQQWQVJZDT-JGIOUYEESA-N |
| Fcsp3 | 0.7037037037037037 |
| Logs | -4.59 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.862 |
| Compound Name | (E)-N-[(5R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-4-oxo-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.309 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 424.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.6421998 |
| Inchi | InChI=1S/C27H40N2O2/c1-7-16(2)25(31)29-23-13-15-27(5)21-12-14-26(4)19(17(3)28-6)10-11-20(26)18(21)8-9-22(27)24(23)30/h7,10,13,17-18,20-22,28H,8-9,11-12,14-15H2,1-6H3,(H,29,31)/b16-7+/t17-,18-,20-,21-,22-,26+,27+/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=C4[C@H](C)NC)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 Cassia Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients