[(1S,4S,5R,9S,10R,12S,13S)-13-hydroxy-13-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl propanoate
PubChem CID: 155549954
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| Compound Synonyms | CHEMBL4539185 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4S,5R,9S,10R,12S,13S)-13-hydroxy-13-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C23H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IGBYOQPBCPTACT-NDSNRMTASA-N |
| Fcsp3 | 0.9130434782608696 |
| Logs | -3.364 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.371 |
| Compound Name | [(1S,4S,5R,9S,10R,12S,13S)-13-hydroxy-13-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl propanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.745523200000001 |
| Inchi | InChI=1S/C23H36O5/c1-4-19(26)28-14-21(3)16-6-10-22-9-5-15(23(27,12-22)13-24)11-17(22)20(16,2)8-7-18(21)25/h15-17,24,27H,4-14H2,1-3H3/t15-,16-,17-,20+,21-,22+,23+/m0/s1 |
| Smiles | CCC(=O)OC[C@]1([C@H]2CC[C@@]34CC[C@@H](C[C@H]3[C@@]2(CCC1=O)C)[C@@](C4)(CO)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients