[(1S,3S,8E,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadeca-4,8-dien-3-yl] (E)-2-methylbut-2-enoate
PubChem CID: 155566894
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| Compound Synonyms | CHEMBL4586290 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 929.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,3S,8E,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadeca-4,8-dien-3-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C22H26O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MUYIWAHLCDRZAU-ISDCXSGFSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.649 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.062 |
| Compound Name | [(1S,3S,8E,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadeca-4,8-dien-3-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.1690342000000014 |
| Inchi | InChI=1S/C22H26O9/c1-5-11(2)19(25)29-15-8-22-10-28-16(18(22)24)7-21(4,31-22)6-14-17(15)13(20(26)30-14)9-27-12(3)23/h5-6,15-16,18,24H,7-10H2,1-4H3/b11-5+,14-6+/t15-,16-,18-,21-,22-/m0/s1 |
| Smiles | C/C=C(\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(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyanthillium Cinereum (Plant) Rel Props:Source_db:cmaup_ingredients