N-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-(methylamino)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylbenzamide
PubChem CID: 162919982
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 32.299 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | N-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-(methylamino)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylbenzamide |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C30H46N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NISGMKNSSUMSSN-DHXMEVIDSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.477 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.8 |
| Compound Name | N-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-(methylamino)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylbenzamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.361 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 450.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.019053654545456 |
| Inchi | InChI=1S/C30H46N2O/c1-20(31-4)25-13-14-26-24-12-11-22-19-23(32(5)28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27,31H,11-19H2,1-5H3/t20-,22+,23+,24+,25-,26+,27+,29+,30-/m1/s1 |
| Smiles | C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(C)C(=O)C5=CC=CC=C5)C)C)NC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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