methyl (10R)-10-hydroxy-20-methyl-16-oxido-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
PubChem CID: 24893872
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (10R)-10-hydroxy-20-methyl-16-oxido-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C21H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SZURHNIKTSQFGG-DKZPXPCGSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.804 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.23 |
| Compound Name | methyl (10R)-10-hydroxy-20-methyl-16-oxido-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.158429044444445 |
| Inchi | InChI=1S/C21H24N2O4/c1-13-18-8-5-10-23(26)11-9-19(16(18)23)14-6-3-4-7-15(14)22-21(13,19)20(25,12-18)17(24)27-2/h3-8,13,16,22,25H,9-12H2,1-2H3/t13?,16?,18?,19?,20-,21?,23?/m0/s1 |
| Smiles | CC1C23C[C@@](C14C5(C2[N+](CC5)(CC=C3)[O-])C6=CC=CC=C6N4)(C(=O)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strychnos Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients