6Beta-Hydroxystemofoline
PubChem CID: 73345325
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6beta-hydroxystemofoline, 2-((1S,4S,5R,6S,8R,9R,12S,13S)-9-butyl-12-hydroxy-4-methyl-2,14-dioxa-10-azapentacyclo(6.5.1.01,5.06,10.09,13)tetradecan-3-yl)-3-methoxy-4-methyl-2H-furan-5-one, 2-[(1S,4S,5R,6S,8R,9R,12S,13S)-9-butyl-12-hydroxy-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-yl]-3-methoxy-4-methyl-2H-furan-5-one, CHEMBL2368529, 1002109-42-3 |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(1S,4S,5R,6S,8R,9R,12S,13S)-9-butyl-12-hydroxy-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-yl]-3-methoxy-4-methyl-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H31NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYJQMJHUNWUKTG-YLMSMMQMSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.206 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.47 |
| Compound Name | 6Beta-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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.176944200000001 |
| Inchi | InChI=1S/C22H31NO6/c1-5-6-7-21-14-8-12-15-10(2)17(18-16(26-4)11(3)20(25)27-18)29-22(15,28-14)19(21)13(24)9-23(12)21/h10,12-15,17-19,24H,5-9H2,1-4H3/t10-,12-,13+,14+,15+,17?,18?,19+,21-,22-/m0/s1 |
| Smiles | CCCC[C@@]12[C@H]3C[C@@H]4N1C[C@H]([C@H]2[C@@]5([C@@H]4[C@@H](C(O5)C6C(=C(C(=O)O6)C)OC)C)O3)O |
| 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