[(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 butanoate
PubChem CID: 155567056
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| Compound Synonyms | CHEMBL4585992 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 691.0 |
| 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 butanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C24H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XJFLGTFMOKFQFX-BPTVCEAPSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.874 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.688 |
| 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 butanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9932906000000017 |
| Inchi | InChI=1S/C24H38O5/c1-4-5-20(27)29-15-22(3)17-7-11-23-10-6-16(24(28,13-23)14-25)12-18(23)21(17,2)9-8-19(22)26/h16-18,25,28H,4-15H2,1-3H3/t16-,17-,18-,21+,22-,23+,24+/m0/s1 |
| Smiles | CCCC(=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