[(1R,10S,12R,13E,14R,16S,17S,18S)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
PubChem CID: 163194959
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| Topological Polar Surface Area | 71.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,10S,12R,13E,14R,16S,17S,18S)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C22H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DCLQJGLKBIQNJC-HSDCWXCTSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.627 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.808 |
| Compound Name | [(1R,10S,12R,13E,14R,16S,17S,18S)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.174 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0224242285714293 |
| Inchi | InChI=1S/C22H24N2O4/c1-4-12-13-8-16-19-22(14-7-11(27-3)5-6-15(14)23-19)9-17(24(16)21(12)26)18(13)20(22)28-10(2)25/h4-7,13,16-18,20-21,26H,8-9H2,1-3H3/b12-4+/t13-,16-,17-,18-,20-,21+,22+/m0/s1 |
| Smiles | C/C=C/1\[C@@H]2C[C@H]3C4=NC5=C([C@]46C[C@@H]([C@H]2[C@@H]6OC(=O)C)N3[C@@H]1O)C=C(C=C5)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynura Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ruta Oreojasme (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vinca Major (Plant) Rel Props:Source_db:cmaup_ingredients