[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
PubChem CID: 101622120
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| Compound Synonyms | 14-O-Acetyl-talatisamine, NS00094347 |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C26H41NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZHYCSYOPFIUANO-LTPKDCRKSA-N |
| Fcsp3 | 0.9615384615384616 |
| Logs | -4.212 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.409 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 463.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 463.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 463.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.191113000000002 |
| Inchi | InChI=1S/C26H41NO6/c1-6-27-12-24(13-30-3)8-7-20(32-5)26-16-9-15-18(31-4)11-25(29,17(23(26)27)10-19(24)26)21(16)22(15)33-14(2)28/h15-23,29H,6-13H2,1-5H3/t15-,16-,17+,18+,19-,20+,21-,22+,23-,24+,25+,26-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)OC)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Chamissonis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lycoris Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Radermachera Boniana (Plant) Rel Props:Source_db:cmaup_ingredients