Gal(b1-3)Gal(b1-3)aldehydo-Gal
PubChem CID: 101316459
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| Compound Synonyms | DTXSID201156400, 5077-30-5, O-I(2)-D-Galactopyranosyl-(1a3)-O-I(2)-D-galactopyranosyl-(1a3)-D-galactose |
|---|---|
| Topological Polar Surface Area | 277.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3S,4S,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexanal |
| Prediction Hob | 0.0 |
| Xlogp | -6.6 |
| Molecular Formula | C18H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAMQRLTXHIUDST-OQTRKXEQSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -0.142 |
| Rotatable Bond Count | 11.0 |
| Logd | -3.705 |
| Compound Name | Gal(b1-3)Gal(b1-3)aldehydo-Gal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 504.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.9290843999999994 |
| Inchi | InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)16(11(27)8(4-22)32-18)34-17-13(29)12(28)10(26)7(3-21)31-17/h2,5-19,21-30H,1,3-4H2/t5-,6+,7-,8-,9+,10+,11+,12+,13-,14-,15-,16+,17+,18+/m1/s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@H](C=O)O)[C@H]([C@@H](CO)O)O)CO)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Larix Laricina (Plant) Rel Props:Source_db:cmaup_ingredients