Gal(b1-3)Gal(b1-3)Gal(b1-3)Gal(b1-4)b-Glc
PubChem CID: 101260562
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| Topological Polar Surface Area | 427.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -9.5 |
| Molecular Formula | C30H52O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRAIJYBZUMDNMF-LBZGBDQLSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.822 |
| Rotatable Bond Count | 13.0 |
| Logd | -4.837 |
| Compound Name | Gal(b1-3)Gal(b1-3)Gal(b1-3)Gal(b1-4)b-Glc |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 828.275 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 828.275 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 828.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.8775359999999934 |
| Inchi | InChI=1S/C30H52O26/c31-1-6-11(36)15(40)18(43)27(49-6)54-23-12(37)8(3-33)51-29(20(23)45)56-25-14(39)9(4-34)52-30(21(25)46)55-24-13(38)7(2-32)50-28(19(24)44)53-22-10(5-35)48-26(47)17(42)16(22)41/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+,24+,25+,26-,27+,28+,29+,30+/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]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)O)CO)O)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients