[(1S,3S,8E,10R,12S,16S)-16-hydroxy-5-(methoxymethyl)-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadeca-4,8-dien-3-yl] 2-methylprop-2-enoate
PubChem CID: 155526932
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| Compound Synonyms | CHEMBL4458333 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,3S,8E,10R,12S,16S)-16-hydroxy-5-(methoxymethyl)-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadeca-4,8-dien-3-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C20H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CIFIMXHIVYAXDE-HXQYYKOKSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.676 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.929 |
| Compound Name | [(1S,3S,8E,10R,12S,16S)-16-hydroxy-5-(methoxymethyl)-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadeca-4,8-dien-3-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.804304800000001 |
| Inchi | InChI=1S/C20H24O8/c1-10(2)17(22)26-13-7-20-9-25-14(16(20)21)6-19(3,28-20)5-12-15(13)11(8-24-4)18(23)27-12/h5,13-14,16,21H,1,6-9H2,2-4H3/b12-5+/t13-,14-,16-,19-,20-/m0/s1 |
| Smiles | CC(=C)C(=O)O[C@H]1C[C@]23CO[C@H]([C@@H]2O)C[C@@](O3)(/C=C/4\C1=C(C(=O)O4)COC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyanthillium Cinereum (Plant) Rel Props:Source_db:cmaup_ingredients