(3S,6S,9S,13S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol
PubChem CID: 5321327
Connections displayed (default: 10).
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,6S,9S,13S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C22H35NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLPLJXCDPFFWJQ-RNVSZQCMSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.214 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.254 |
| Compound Name | (3S,6S,9S,13S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 441.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 441.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 441.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5272302000000009 |
| Inchi | InChI=1S/C22H35NO8/c1-4-23-9-18(26)13-8-19(27)17(23)21(13,15(25)6-14(18)24)12-5-10-11(30-2)7-20(19,28)22(12,29)16(10)31-3/h10-17,24-29H,4-9H2,1-3H3/t10?,11-,12?,13+,14?,15?,16?,17?,18+,19-,20?,21?,22-/m0/s1 |
| Smiles | CCN1C[C@]2([C@H]3C[C@@]4(C1C3(C5CC6[C@H](CC4([C@]5(C6OC)O)O)OC)C(CC2O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Menispermum Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients