Gelsebamine
PubChem CID: 16086588
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| Compound Synonyms | gelsebamine, (3R,3aS,4R,5S,6aS)-3-(diethylaminomethyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta(b)furan-2-one, (3R,3aS,4R,5S,6aS)-3-(diethylaminomethyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one, CHEMBL503405 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aS,4R,5S,6aS)-3-(diethylaminomethyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C14H25NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDLVNWBONOJNFR-IEECTRCBSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -0.933 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.578 |
| Compound Name | Gelsebamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 255.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 255.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 255.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0067195999999994 |
| Inchi | InChI=1S/C14H25NO3/c1-4-15(5-2)7-10-13-11(8-16)9(3)6-12(13)18-14(10)17/h9-13,16H,4-8H2,1-3H3/t9-,10-,11+,12-,13+/m0/s1 |
| Smiles | CCN(CC)C[C@H]1[C@H]2[C@H](C[C@@H]([C@H]2CO)C)OC1=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all