(1R,2S,5R,8R,9R,10R,11S,12R,13S,15S,16R)-7-ethyl-12-(hydroxymethyl)-5-methyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,12-triol
PubChem CID: 162909880
Connections displayed (default: 10).
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| Topological Polar Surface Area | 84.2 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,5R,8R,9R,10R,11S,12R,13S,15S,16R)-7-ethyl-12-(hydroxymethyl)-5-methyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,12-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H35NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIVVIYORXDFKKO-KKQBTEIRSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.326 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.878 |
| Compound Name | (1R,2S,5R,8R,9R,10R,11S,12R,13S,15S,16R)-7-ethyl-12-(hydroxymethyl)-5-methyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,12-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 377.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.257 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 377.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8235550000000003 |
| Inchi | InChI=1S/C22H35NO4/c1-3-23-10-19(2)6-5-16(25)22-14(19)9-13(17(22)23)20-7-4-12(8-15(20)22)21(27,11-24)18(20)26/h12-18,24-27H,3-11H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19-,20-,21-,22-/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@@H]4C[C@H](CC5)[C@]([C@H]6O)(CO)O)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Radermachera Boniana (Plant) Rel Props:Source_db:cmaup_ingredients