(2S,3R,4S,5S,6R)-2-[4,6-dihydroxy-2-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 5315674
Connections displayed (default: 10).
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| Topological Polar Surface Area | 239.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4,6-dihydroxy-2-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C23H36O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GAFMLQJYQJRVDA-RYHIYULWSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -1.554 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.199 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4,6-dihydroxy-2-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.211 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 536.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1917674000000016 |
| Inchi | InChI=1S/C23H36O14/c1-2-3-4-5-9-20(36-22-18(32)16(30)14(28)12(7-24)34-22)10(26)6-11(27)21(9)37-23-19(33)17(31)15(29)13(8-25)35-23/h6,12-19,22-33H,2-5,7-8H2,1H3/t12-,13-,14-,15-,16+,17+,18-,19-,22+,23+/m1/s1 |
| Smiles | CCCCCC1=C(C(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sedum Acre (Plant) Rel Props:Source_db:cmaup_ingredients