[(1S,4S,5R,9S,10S,12S,13R)-13-hydroxy-5,9-dimethyl-16-methylidene-6,14-dioxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl (E)-2-methylbut-2-enoate
PubChem CID: 155547044
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| Compound Synonyms | CHEMBL4534305 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 856.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4S,5R,9S,10S,12S,13R)-13-hydroxy-5,9-dimethyl-16-methylidene-6,14-dioxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C25H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XCJOOJXHBPBRBM-HIBNZOQMSA-N |
| Fcsp3 | 0.72 |
| Logs | -4.477 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.044 |
| Compound Name | [(1S,4S,5R,9S,10S,12S,13R)-13-hydroxy-5,9-dimethyl-16-methylidene-6,14-dioxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.055060400000001 |
| Inchi | InChI=1S/C25H34O5/c1-6-14(2)22(29)30-13-24(5)17-7-10-25-12-15(3)16(20(27)21(25)28)11-18(25)23(17,4)9-8-19(24)26/h6,16-18,20,27H,3,7-13H2,1-2,4-5H3/b14-6+/t16-,17-,18-,20+,23+,24-,25-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)OC[C@]1([C@H]2CC[C@]34CC(=C)[C@H](C[C@H]3[C@@]2(CCC1=O)C)[C@H](C4=O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients