Vindolinium(1+)
PubChem CID: 25760681
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| Compound Synonyms | vindolinium(1+), Q27124918 |
|---|---|
| Topological Polar Surface Area | 89.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C25H33N2O6+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | CXBGOBGJHGGWIE-IYJDUVQVSA-O |
| Fcsp3 | 0.6 |
| Logs | -5.74 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.464 |
| Compound Name | Vindolinium(1+) |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 457.234 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 457.234 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 457.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.360336854545457 |
| Inchi | InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24-,25-/m0/s1 |
| Smiles | CC[C@@]12C=CC[NH+]3[C@@H]1[C@@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Longifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Ovalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Catharanthus Pusillus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients