20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14-tetrol
PubChem CID: 37915
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| Compound Synonyms | DTXSID60959080, 20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14-tetrol |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R,5R,6S,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-4,5,8,14-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C25H41NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZGCQIYOKDLWMF-QTIOXICHSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.309 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.502 |
| Compound Name | 20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 483.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 483.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 483.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4595324000000005 |
| Inchi | InChI=1S/C25H41NO8/c1-6-26-10-22(11-31-2)13(27)7-14(32-3)25-12-8-23(29)15(33-4)9-24(30,16(12)21(23)28)17(20(25)26)18(34-5)19(22)25/h12-21,27-30H,6-11H2,1-5H3/t12-,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@H](C[C@]4([C@H]5C6O)O)OC)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 - 2. Outgoing r'ship
FOUND_INto/from Aconitum Hemsleyanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aconitum Liljestrandii (Plant) Rel Props:Source_db:cmaup_ingredients