[(1S,4S,5R,9S,10S,12R)-5,9-dimethyl-13-methylidene-6,15-dioxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl (E)-2-methylbut-2-enoate
PubChem CID: 155563955
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| Compound Synonyms | CHEMBL4574126 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,4S,5R,9S,10S,12R)-5,9-dimethyl-13-methylidene-6,15-dioxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C25H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CXSOTMCHRSCIDU-VZATXYKCSA-N |
| Fcsp3 | 0.72 |
| Logs | -4.075 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.259 |
| Compound Name | [(1S,4S,5R,9S,10S,12R)-5,9-dimethyl-13-methylidene-6,15-dioxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.422066600000002 |
| Inchi | InChI=1S/C25H34O4/c1-6-15(2)22(28)29-14-24(5)18-7-10-25-13-16(3)17(12-21(25)27)11-19(25)23(18,4)9-8-20(24)26/h6,17-19H,3,7-14H2,1-2,4-5H3/b15-6+/t17-,18+,19+,23-,24+,25+/m1/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)CC4=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