(1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-8-ethoxy-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol
PubChem CID: 102511300
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 51.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-8-ethoxy-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C25H41NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGYRCOIPRDVLMU-YNLINXDKSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.091 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.242 |
| Compound Name | (1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-8-ethoxy-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 419.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 419.304 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 419.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6928068000000014 |
| Inchi | InChI=1S/C25H41NO4/c1-6-26-13-23(3)9-8-19(29-5)25-15-10-14-17(28-4)12-24(30-7-2,20(15)21(14)27)16(22(25)26)11-18(23)25/h14-22,27H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22-,23+,24+,25-/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@@H]4[C@@H]5[C@H]6O)OC)OCC)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients