[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8-hexadecanoyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 101670824
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 153.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8-hexadecanoyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C48H75NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJYAAMGGNSBAHN-YADYHMQPSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.84 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.298 |
| Compound Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8-hexadecanoyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 841.534 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 841.534 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 842.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.273168799999997 |
| Inchi | InChI=1S/C48H75NO11/c1-7-9-10-11-12-13-14-15-16-17-18-19-23-26-35(51)60-48-36-32(28-46(54,43(58-6)41(48)52)42(36)59-44(53)31-24-21-20-22-25-31)47-34(56-4)27-33(50)45(30-55-3)29-49(8-2)40(47)37(48)38(57-5)39(45)47/h20-22,24-25,32-34,36-43,50,52,54H,7-19,23,26-30H2,1-6H3/t32-,33-,34+,36-,37+,38+,39-,40-,41+,42-,43+,45+,46-,47+,48-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)CC)OC)COC)O)OC |
| Nring | 7.0 |
| 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