methyl (1R,15R,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
PubChem CID: 457817
Connections displayed (default: 10).
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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 | 4.0 |
| Iupac Name | methyl (1R,15R,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BLGXFZZNTVWLAY-PZCBKPRESA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.081 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.472 |
| Compound Name | methyl (1R,15R,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| 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 | -4.013943846153846 |
| Inchi | InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17+,18?,19+/m0/s1 |
| Smiles | COC(=O)[C@@H]1[C@H]2C[C@@H]3C4=C(CCN3C[C@@H]2CCC1O)C5=CC=CC=C5N4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Inoxia (Plant) Rel Props:Source_db:cmaup_ingredients