CID 20055982
PubChem CID: 20055982
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| Compound Synonyms | 20-ethyl-1alpha,16beta-dimethoxy-4-(methoxymethyl)aconitane-6alpha,8,14alpha-triol, (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-11-Ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 91.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | AUFPYCWNRDFSAE-QVUBZLTISA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | CID 20055982 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 437.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 437.278 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 437.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.185177400000001 |
| Inchi | InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(31-4)24-13-8-12-14(30-3)9-23(28,16(13)18(12)26)17(21(24)25)19(27)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21?,22+,23-,24+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)COC |
| Xlogp | -0.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C24H39NO6 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients