(21S)-11-hydroxy-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one
PubChem CID: 5320746
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 64.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (21S)-11-hydroxy-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C21H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SBHBRKPHBFFIFF-WDJNYBRMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.813 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.051 |
| Compound Name | (21S)-11-hydroxy-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.473259230769231 |
| Inchi | InChI=1S/C21H26N2O3/c24-8-5-12-11-22-7-6-21-14-3-1-2-4-15(14)23-18(26)10-16(25)19(20(21)23)13(12)9-17(21)22/h1-4,12-13,16-17,19-20,24-25H,5-11H2/t12?,13?,16?,17?,19?,20-,21?/m0/s1 |
| Smiles | C1CN2CC(C3CC2C14[C@@H]5C3C(CC(=O)N5C6=CC=CC=C46)O)CCO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients