(6Z,8S,8aS)-6-[(E,2S,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol
PubChem CID: 21725352
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| Topological Polar Surface Area | 43.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6Z,8S,8aS)-6-[(E,2S,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H33NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CUBVJLHFQCEJGM-CEDSCBHBSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -2.091 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.688 |
| Compound Name | (6Z,8S,8aS)-6-[(E,2S,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 307.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 307.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 307.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.1677636 |
| Inchi | InChI=1S/C19H33NO2/c1-5-17(21)15(3)9-8-14(2)11-16-12-19(4,22)18-7-6-10-20(18)13-16/h9,11,14,17-18,21-22H,5-8,10,12-13H2,1-4H3/b15-9+,16-11-/t14-,17+,18-,19-/m0/s1 |
| Smiles | CC[C@H](/C(=C/C[C@H](C)/C=C\1/C[C@]([C@@H]2CCCN2C1)(C)O)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Camellia Saluenensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients