(1S,4R,5R,9R,10R,12S,13S)-13-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one
PubChem CID: 155541967
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| Compound Synonyms | CHEMBL4520625 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4R,5R,9R,10R,12S,13S)-13-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C19H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IEDJGPQBCIRQAP-RZSPCITHSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -2.714 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.717 |
| Compound Name | (1S,4R,5R,9R,10R,12S,13S)-13-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3623652 |
| Inchi | InChI=1S/C19H30O3/c1-12-14-4-8-18-7-3-13(19(22,10-18)11-20)9-16(18)17(14,2)6-5-15(12)21/h12-14,16,20,22H,3-11H2,1-2H3/t12-,13+,14-,16+,17-,18-,19-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2CC[C@@]34CC[C@@H](C[C@H]3[C@@]2(CCC1=O)C)[C@@](C4)(CO)O |
| 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