(3S,6R,11R,12S,12aR)-11,12-dichloro-3-(hydroxymethyl)-6-phenyl-3,5,6,7,10,11,12,12a-octahydro-2H-pyrrolo[1,2-a][1,4,7]triazecine-1,4,8-trione
PubChem CID: 102599562
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| Topological Polar Surface Area | 98.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,6R,11R,12S,12aR)-11,12-dichloro-3-(hydroxymethyl)-6-phenyl-3,5,6,7,10,11,12,12a-octahydro-2H-pyrrolo[1,2-a][1,4,7]triazecine-1,4,8-trione |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C17H19Cl2N3O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OCYVXRLSHHMJIN-AMVBZWJASA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -1.917 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.596 |
| Compound Name | (3S,6R,11R,12S,12aR)-11,12-dichloro-3-(hydroxymethyl)-6-phenyl-3,5,6,7,10,11,12,12a-octahydro-2H-pyrrolo[1,2-a][1,4,7]triazecine-1,4,8-trione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 399.075 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.075 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 400.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1982936307692302 |
| Inchi | InChI=1S/C17H19Cl2N3O4/c18-10-7-22-13(24)6-11(9-4-2-1-3-5-9)20-16(25)12(8-23)21-17(26)15(22)14(10)19/h1-5,10-12,14-15,23H,6-8H2,(H,20,25)(H,21,26)/t10-,11-,12+,14-,15+/m1/s1 |
| Smiles | C1[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2[C@@H]([C@@H](CN2C1=O)Cl)Cl)CO)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients