(2R,3R,5R,8R,10R,17S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
PubChem CID: 10511
Connections displayed (default: 10).
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 878.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,5R,8R,10R,17S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C25H41NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQMGCPHFHQGPIF-RCXDTZIBSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.221 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.102 |
| Compound Name | (2R,3R,5R,8R,10R,17S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 499.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 499.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 499.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.947626200000001 |
| Inchi | InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12?,13?,14-,15?,16?,17-,18-,19?,20?,21?,22?,23-,24?,25-/m1/s1 |
| Smiles | CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@]6(C([C@@H]5[C@@]4(C(C6OC)O)O)O)O)C(CC2O)OC)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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all