(6E,7R,8R,8aS)-6-[(E,2S,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol
PubChem CID: 162936789
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 63.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 473.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6E,7R,8R,8aS)-6-[(E,2S,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C19H33NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DQSBNMJLDZIARX-RZJDHKJTSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.021 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.701 |
| Compound Name | (6E,7R,8R,8aS)-6-[(E,2S,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 323.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 323.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.5676574 |
| Inchi | InChI=1S/C19H33NO3/c1-5-16(21)14(3)9-8-13(2)11-15-12-20-10-6-7-17(20)19(4,23)18(15)22/h9,11,13,16-18,21-23H,5-8,10,12H2,1-4H3/b14-9+,15-11+/t13-,16+,17-,18+,19+/m0/s1 |
| Smiles | CC[C@H](/C(=C/C[C@H](C)/C=C/1\CN2CCC[C@H]2[C@@]([C@@H]1O)(C)O)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Blumea Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brachystemma Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crotalaria Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients