[(1S,2S,6R,7R,9R,12S,13S,15S,16S)-9,12-dihydroxy-15-methyl-5-methylidene-4-oxo-3,11,14-trioxapentacyclo[7.6.1.02,6.012,16.013,15]hexadecan-7-yl] 3-methylbutanoate
PubChem CID: 163016289
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | BFVFZYVPBPSEFF-QEXVZRRVSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Compound Name | [(1S,2S,6R,7R,9R,12S,13S,15S,16S)-9,12-dihydroxy-15-methyl-5-methylidene-4-oxo-3,11,14-trioxapentacyclo[7.6.1.02,6.012,16.013,15]hexadecan-7-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.163 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,6R,7R,9R,12S,13S,15S,16S)-9,12-dihydroxy-15-methyl-5-methylidene-4-oxo-3,11,14-trioxapentacyclo[7.6.1.02,6.012,16.013,15]hexadecan-7-yl] 3-methylbutanoate |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.2230040000000004 |
| Inchi | InChI=1S/C20H26O8/c1-8(2)5-11(21)26-10-6-19(23)7-25-20(24)15(19)13(18(4)17(20)28-18)14-12(10)9(3)16(22)27-14/h8,10,12-15,17,23-24H,3,5-7H2,1-2,4H3/t10-,12-,13-,14+,15+,17+,18+,19+,20+/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@@H]1C[C@@]2(CO[C@]3([C@H]2[C@@H]([C@@H]4[C@@H]1C(=C)C(=O)O4)[C@]5([C@@H]3O5)C)O)O |
| Xlogp | 0.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H26O8 |
- 1. Outgoing r'ship
FOUND_INto/from Saccharum Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients