(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 14035432
Connections displayed (default: 10).
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| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C22H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQSPCPGNSAKNCP-HSNGOVDPSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -1.353 |
| Rotatable Bond Count | 9.0 |
| Logd | -1.379 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 504.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.8311641428571445 |
| Inchi | InChI=1S/C22H32O13/c1-31-12-7-10(3-2-6-23)4-5-11(12)33-22-20(30)18(28)16(26)14(35-22)9-32-21-19(29)17(27)15(25)13(8-24)34-21/h2-5,7,13-30H,6,8-9H2,1H3/b3-2+/t13-,14-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Wikstroemia Sikokiana (Plant) Rel Props:Source_db:cmaup_ingredients