(1S,5R,10R,11S,12R,13S,15S,16R)-12-(hydroxymethyl)-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,12-diol
PubChem CID: 102465295
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,5R,10R,11S,12R,13S,15S,16R)-12-(hydroxymethyl)-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,12-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H33NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZVALMFEKMFXEX-VSMATSSMSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.581 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.697 |
| Compound Name | (1S,5R,10R,11S,12R,13S,15S,16R)-12-(hydroxymethyl)-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,12-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 347.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 347.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2010938 |
| Inchi | InChI=1S/C21H33NO3/c1-18-5-3-6-20-14(18)9-13(16(20)22(2)10-18)19-7-4-12(8-15(19)20)21(25,11-23)17(19)24/h12-17,23-25H,3-11H2,1-2H3/t12-,13?,14+,15+,16?,17-,18-,19-,20-,21-/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]34[C@@H]1CC(C3N(C2)C)[C@]56[C@H]4C[C@H](CC5)[C@]([C@H]6O)(CO)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ailanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Arnottianum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Decaryi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Zanthoxylum Planispinum (Plant) Rel Props:Source_db:cmaup_ingredients