Retrohoustine
PubChem CID: 636922
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| Compound Synonyms | Retrohoustine, O9-(2S-2-Hydroxy-2,3-dimethylbutanoyl)retronecine, O9-(2S-2-Hydroxy-2,3-dimethyl-butanoyl)-retronecine, [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl rel-(2S)-2-hydroxy-2,3-dimethylbutanoate, [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2,3-dimethylbutanoate, 2-Hydroxy-2,3-dimethyl-butyric acid 7-hydroxy-5,6,7,7a-tetrahydro-3H-pyrrolizin-1-ylmethyl ester, butanoic acid, 2-hydroxy-2,3-dimethyl-, [(1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S)-, ((1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl rel-(2S)-2-hydroxy-2,3-dimethylbutanoate, ((7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2,3-dimethylbutanoate, butanoic acid, 2-hydroxy-2,3-dimethyl-, ((1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (2S)-, 366452-81-5 |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 393.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2,3-dimethylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C14H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZHAMNIFJHFPNN-BZPMIXESSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -1.603 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.187 |
| Compound Name | Retrohoustine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 269.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 269.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 269.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2995637999999994 |
| Inchi | InChI=1S/C14H23NO4/c1-9(2)14(3,18)13(17)19-8-10-4-6-15-7-5-11(16)12(10)15/h4,9,11-12,16,18H,5-8H2,1-3H3/t11-,12-,14+/m1/s1 |
| Smiles | CC(C)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratum Houstonianum (Plant) Rel Props:Source_db:cmaup_ingredients