(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-yl]oxyoxane-3,4-diol
PubChem CID: 10768299
Connections displayed (default: 10).
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| Topological Polar Surface Area | 191.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-yl]oxyoxane-3,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C24H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YABRKIPLNHWVOR-ZJHFFEMUSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.098 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.144 |
| Compound Name | (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-yl]oxyoxane-3,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 520.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4244464000000019 |
| Inchi | InChI=1S/C24H40O12/c1-12(5-6-24-21(2,3)7-13(27)8-22(24,4)36-24)33-19-17(16(29)15(28)14(9-25)34-19)35-20-18(30)23(31,10-26)11-32-20/h5-6,12-20,25-31H,7-11H2,1-4H3/b6-5+/t12-,13+,14-,15-,16+,17-,18+,19-,20+,22-,23-,24+/m1/s1 |
| Smiles | C[C@H](/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peumus Boldus (Plant) Rel Props:Source_db:cmaup_ingredients