(5R,6S,8S,13R)-11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8-triol
PubChem CID: 24883819
Connections displayed (default: 10).
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| Topological Polar Surface Area | 73.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5R,6S,8S,13R)-11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H35NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKGMHDMSESOCGT-PZBKKAJNSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.07 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.212 |
| Compound Name | (5R,6S,8S,13R)-11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8-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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.716455 |
| Inchi | InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(27-3)22-12-7-11-14(24)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12?,13?,14+,15?,16?,17?,18?,19?,20+,21+,22?/m1/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34C2CC(C31)[C@]5(C[C@@H]([C@H]6CC4C5C6O)O)O)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Liljestrandii (Plant) Rel Props:Source_db:cmaup_ingredients