(3S,4R,4aR)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(1S,3S)-3-methyl-8-oxo-3,4,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]oxy]oxan-2-yl]oxy-4-ethenyl-4a-hydroxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one
PubChem CID: 163036486
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | PHYGQKMPRRTNQO-OXWYOFONSA-N |
| Fcsp3 | 0.68 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Compound Name | (3S,4R,4aR)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(1S,3S)-3-methyl-8-oxo-3,4,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]oxy]oxan-2-yl]oxy-4-ethenyl-4a-hydroxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.184 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 540.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,4R,4aR)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(1S,3S)-3-methyl-8-oxo-3,4,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]oxy]oxan-2-yl]oxy-4-ethenyl-4a-hydroxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -1.6927116000000026 |
| Inchi | InChI=1S/C25H32O13/c1-3-13-22(34-10-14-20(29)33-7-5-25(13,14)31)38-24-18(28)17(27)19(15(9-26)36-24)37-23-16-12(8-11(2)35-23)4-6-32-21(16)30/h3,10-11,13,15,17-19,22-24,26-28,31H,1,4-9H2,2H3/t11-,13-,15+,17+,18+,19+,22-,23-,24-,25+/m0/s1 |
| Smiles | C[C@H]1CC2=C([C@@H](O1)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@H]4[C@@H]([C@@]5(CCOC(=O)C5=CO4)O)C=C)CO)C(=O)OCC2 |
| Xlogp | -1.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C25H32O13 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Leducii (Plant) Rel Props:Source_db:cmaup_ingredients