(5S,6S,8S,13R,16S)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
PubChem CID: 78358512
Connections displayed (default: 10).
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| Compound Synonyms | Isotalatizidine, 7633-68-3, Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-(methoxymethyl)-, (1alpha,14alpha,16beta)- |
|---|---|
| Topological Polar Surface Area | 82.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5S,6S,8S,13R,16S)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C23H37NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBSZCNOWHDHRFZ-ANISAPMCSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.493 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.773 |
| Compound Name | (5S,6S,8S,13R,16S)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 407.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 407.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.342216200000001 |
| Inchi | InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13?,14?,15+,16?,17+,18?,19?,20?,21-,22+,23?/m1/s1 |
| Smiles | CCN1C[C@]2(CC[C@@H](C34C2CC(C31)[C@]5(C[C@@H]([C@H]6CC4C5C6O)OC)O)O)COC |
| Nring | 4.0 |
| 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 Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients