[5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate
PubChem CID: 23304350
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | MLZWMRAJMJNMHR-UHSBAVHWSA-N |
| Fcsp3 | 0.6923076923076923 |
| Rotatable Bond Count | 12.0 |
| Heavy Atom Count | 38.0 |
| Compound Name | [5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.236 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 542.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -3.1994836000000006 |
| Inchi | InChI=1S/C26H38O12/c1-4-15-16-10-19(36-23(32)14(3)7-5-6-13(2)8-9-27)37-24(33)17(16)12-34-25(15)38-26-22(31)21(30)20(29)18(11-28)35-26/h4,8,12,14-16,18-22,25-31H,1,5-7,9-11H2,2-3H3/b13-8-/t14-,15?,16?,18+,19?,20+,21+,22+,25?,26-/m0/s1 |
| Smiles | C[C@@H](CCC/C(=C\CO)/C)C(=O)OC1CC2C(C(OC=C2C(=O)O1)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)C=C |
| Xlogp | 1.2 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C26H38O12 |
- 1. Outgoing r'ship
FOUND_INto/from Menyanthes Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients