16-Hydroxystemofoline
PubChem CID: 73348356
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 16-hydroxystemofoline, 2-((1S,4S,5R,6S,8S,9R,13R)-9-butyl-4-methyl-2,14-dioxa-10-azapentacyclo(6.5.1.01,5.06,10.09,13)tetradecan-3-yl)-4-(hydroxymethyl)-3-methoxy-2H-furan-5-one, 2-[(1S,4S,5R,6S,8S,9R,13R)-9-butyl-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-yl]-4-(hydroxymethyl)-3-methoxy-2H-furan-5-one, CHEMBL2368528, 1002109-43-4 |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(1S,4S,5R,6S,8S,9R,13R)-9-butyl-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-yl]-4-(hydroxymethyl)-3-methoxy-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C22H31NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JKKBPOIOBQBDAG-PLLHREKUSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.02 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.942 |
| Compound Name | 16-Hydroxystemofoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 405.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 405.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2873442000000015 |
| Inchi | InChI=1S/C22H31NO6/c1-4-5-7-21-14-6-8-23(21)13-9-15(21)28-22(14)16(13)11(2)17(29-22)19-18(26-3)12(10-24)20(25)27-19/h11,13-17,19,24H,4-10H2,1-3H3/t11-,13-,14+,15-,16+,17?,19?,21+,22+/m0/s1 |
| Smiles | CCCC[C@]12[C@H]3CCN1[C@H]4C[C@@H]2O[C@]35[C@@H]4[C@@H](C(O5)C6C(=C(C(=O)O6)CO)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients