[5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
PubChem CID: 22524363
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | BSSCPLRQUUGNAR-MCQUTKKVSA-N |
| Fcsp3 | 0.6428571428571429 |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | [5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.252 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 568.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -3.8049192000000014 |
| Inchi | InChI=1S/C28H40O12/c1-7-26(4,35)11-9-10-15(3)22(33)38-18-12-28(6)16(23(34)39-18)14-36-25(27(28,5)8-2)40-24-21(32)20(31)19(30)17(13-29)37-24/h7-8,10,14,17-21,24-25,29-32,35H,1-2,9,11-13H2,3-6H3/b15-10+/t17-,18?,19-,20-,21-,24+,25?,26?,27?,28?/m1/s1 |
| Smiles | C/C(=C\CCC(C)(C=C)O)/C(=O)OC1CC2(C(=COC(C2(C)C=C)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O1)C |
| Xlogp | 1.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C28H40O12 |
- 1. Outgoing r'ship
FOUND_INto/from Menyanthes Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients