[(15R,19S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl] acetate
PubChem CID: 5316100
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| Topological Polar Surface Area | 65.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(15R,19S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C21H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DDRUVFKWNXGBTK-LWMIWQKXSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.214 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.387 |
| Compound Name | [(15R,19S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl] acetate |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7304438461538463 |
| Inchi | InChI=1S/C21H26N2O3/c1-12(24)26-21-16-10-18-20-15(14-4-2-3-5-17(14)22-20)8-9-23(18)11-13(16)6-7-19(21)25/h2-5,13,16,18-19,21-22,25H,6-11H2,1H3/t13-,16?,18?,19?,21-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C(CC[C@@H]2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients