(1R,2S,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8-triol
PubChem CID: 101636479
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.6 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C24H39NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIXPSTFNJMJUPJ-RZPXKZDFSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.279 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.101 |
| Compound Name | (1R,2S,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 437.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 437.278 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 437.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.134777400000001 |
| Inchi | InChI=1S/C24H39NO6/c1-5-25-11-21(12-29-2)7-6-17(31-4)24-16(21)8-14(20(24)25)22(27)10-15(30-3)13-9-23(24,28)19(22)18(13)26/h13-20,26-28H,5-12H2,1-4H3/t13-,14+,15+,16-,17+,18+,19-,20-,21+,22+,23+,24+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@]4([C@@H]5[C@H]6O)O)OC)O)OC)COC |
| Nring | 6.0 |
| 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 Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients