20-Ethyl-16beta-methoxy-4-(methoxymethyl)aconitane-1alpha,6alpha,8,14alpha-tetrol
PubChem CID: 20056299
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| Compound Synonyms | Senbusine A, 20-ethyl-16beta-methoxy-4-(methoxymethyl)aconitane-1alpha,6alpha,8,14alpha-tetrol, CHEBI:132631, (1alpha,6alpha,14alpha,16beta)-20-ethyl-16-methoxy-4-(methoxymethyl)aconitane-1,6,8,14-tetrol, (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-11-Ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16,18-tetrol |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 103.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | FNRMXORIKJLSGX-LZJIYQGWSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Compound Name | 20-Ethyl-16beta-methoxy-4-(methoxymethyl)aconitane-1alpha,6alpha,8,14alpha-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 423.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 423.262 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 423.5 |
| 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-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16,18-tetrol |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -1.8240100000000006 |
| Inchi | InChI=1S/C23H37NO6/c1-4-24-9-21(10-29-2)6-5-14(25)23-12-7-11-13(30-3)8-22(28,15(12)17(11)26)16(20(23)24)18(27)19(21)23/h11-20,25-28H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17+,18+,19-,20?,21+,22-,23+/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)O)COC |
| Xlogp | -0.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C23H37NO6 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Napellus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Soongaricum (Plant) Rel Props:Source_db:cmaup_ingredients