[(1R,15S,18R,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl] acetate
PubChem CID: 5315176
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| Topological Polar Surface Area | 74.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,15S,18R,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H28N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MTJHSYDEEYNWIV-PNKZEQOLSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.786 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.66 |
| Compound Name | [(1R,15S,18R,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.205 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7945083428571436 |
| Inchi | InChI=1S/C22H28N2O4/c1-12(25)28-22-15-10-17-21-14(20-16(23-21)4-3-5-19(20)27-2)8-9-24(17)11-13(15)6-7-18(22)26/h3-5,13,15,17-18,22-23,26H,6-11H2,1-2H3/t13-,15+,17-,18-,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H](CC[C@H]2[C@@H]1C[C@@H]3C4=C(CCN3C2)C5=C(N4)C=CC=C5OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Venenata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients