Isotalatizidine
PubChem CID: 16401028
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| Compound Synonyms | Isotalatizidine, CHEBI:132628, 20-ethyl-16beta-methoxy-4-(methoxymethyl)aconitane-1alpha,8,14alpha-triol, (1alpha,14alpha,16beta)-20-ethyl-16-methoxy-4-(methoxymethyl)aconitane-1,8,14-triol, (1S,2R,3R,4S,5S,6S,8S,9S,13S,16S,17R)-11-Ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol, 7633-68-3, (1S,4S,5S,6S,8S,9S,10S,13S,16S)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.1(2,5).0(1,10).0(3,8).0(13,17))nonadecane-4,8,16-triol, Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-(methoxymethyl)-, (1alpha,14alpha,16beta)-, AKOS030501574 |
|---|---|
| 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 | 11.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8S,9S,13S,16S,17R)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C23H37NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBSZCNOWHDHRFZ-JPAZAREGSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Isotalatizidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 407.267 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| 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]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)COC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Anthora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Nagarum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aconitum Napellus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Delphinium Denudatum (Plant) Rel Props:Source_db:cmaup_ingredients