[(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 acetate
PubChem CID: 155558075
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| Compound Synonyms | CHEMBL4559131 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| 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 acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RRVVKUVNNLGQOO-ZOAXJRIWSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -2.598 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.924 |
| 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 acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.428455800000001 |
| Inchi | InChI=1S/C22H34O5/c1-14(24)27-13-20(3)16-5-9-21-8-4-15(22(26,11-21)12-23)10-17(21)19(16,2)7-6-18(20)25/h15-17,23,26H,4-13H2,1-3H3/t15-,16-,17-,19+,20-,21+,22+/m0/s1 |
| Smiles | CC(=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 Royleana (Plant) Rel Props:Source_db:cmaup_ingredients