[5,9-Dihydroxy-6,20,22-trimethoxy-17-(methoxymethyl)-10,14-dimethyl-14-azahexacyclo[9.9.2.12,5.01,12.03,10.017,21]tricosan-4-yl] benzoate
PubChem CID: 53399238
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5,9-dihydroxy-6,20,22-trimethoxy-17-(methoxymethyl)-10,14-dimethyl-14-azahexacyclo[9.9.2.12,5.01,12.03,10.017,21]tricosan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C36H53NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSOKHVIUAUBKGK-UHFFFAOYSA-N |
| Fcsp3 | 0.8055555555555556 |
| Logs | -4.343 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.538 |
| Compound Name | [5,9-Dihydroxy-6,20,22-trimethoxy-17-(methoxymethyl)-10,14-dimethyl-14-azahexacyclo[9.9.2.12,5.01,12.03,10.017,21]tricosan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 627.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 627.377 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 627.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.205744466666671 |
| Inchi | InChI=1S/C36H53NO8/c1-33-24(38)12-13-25(42-4)35(40)18-22(28(33)31(35)45-32(39)21-10-8-7-9-11-21)36-23-19-37(2)17-16-34(20-41-3,15-14-26(36)43-5)30(36)29(44-6)27(23)33/h7-11,22-31,38,40H,12-20H2,1-6H3 |
| Smiles | CC12C(CCC(C3(CC(C1C3OC(=O)C4=CC=CC=C4)C56C(CCC7(C5C(C2C6CN(CC7)C)OC)COC)OC)O)OC)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Brachypodum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Bullatifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aconitum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Aconitum Napellus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Datura Inoxia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Przewalskia Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients