N-[(3S,10S,13S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
PubChem CID: 5317105
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 | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | N-[(3S,10S,13S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Is Pains | False |
| Molecular Formula | C30H46N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFKPSOAYNYYOLN-RSEJFXGCSA-N |
| Fcsp3 | 0.7666666666666667 |
| Rotatable Bond Count | 4.0 |
| Compound Name | N-[(3S,10S,13S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.361 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| 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 | -7.201753654545455 |
| Inchi | InChI=1S/C30H46N2O/c1-20(32(4)5)25-13-14-26-24-12-11-22-19-23(31-28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27H,11-19H2,1-5H3,(H,31,33)/t20?,22?,23-,24?,25?,26?,27?,29-,30+/m0/s1 |
| Smiles | CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@@H](C4)NC(=O)C5=CC=CC=C5)C)C)N(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients