Alstoyunine F
PubChem CID: 46882339
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| Compound Synonyms | alstoyunine F, ((1R,10S,13R,14R,16S)-14-hydroxy-13-(1-methoxyethyl)-8,15-diazahexacyclo(14.2.1.01,9.02,7.010,15.012,17)nonadeca-2,4,6,8-tetraen-18-yl) acetate, [(1R,10S,13R,14R,16S)-14-hydroxy-13-(1-methoxyethyl)-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate, CHEMBL1079305, 1188932-16-2 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,10S,13R,14R,16S)-14-hydroxy-13-(1-methoxyethyl)-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C22H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XHABFDBTVXEZFH-YNQCBNRXSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.482 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.292 |
| Compound Name | Alstoyunine F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1579234285714293 |
| Inchi | InChI=1S/C22H26N2O4/c1-10(27-3)17-12-8-15-19-22(13-6-4-5-7-14(13)23-19)9-16(24(15)21(17)26)18(12)20(22)28-11(2)25/h4-7,10,12,15-18,20-21,26H,8-9H2,1-3H3/t10?,12?,15-,16-,17-,18?,20?,21+,22+/m0/s1 |
| Smiles | CC([C@@H]1[C@H](N2[C@H]3CC1C4[C@@H]2C[C@]5(C4OC(=O)C)C3=NC6=CC=CC=C56)O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients