Tetraglucoside
PubChem CID: 189098
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| Compound Synonyms | Tetraglucoside, 35175-16-7, Glucose tetrasaccharide, (2R,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal, (Glc)4, SCHEMBL9143273, DTXSID00956619, CHEBI:196979, HDKHYSDETIRMHM-CDGFVBQXSA-N, 6-alpha-D-Glucopyranosylmaltotriose, OG03873, Tetraglucosidediscontinued see: g419100, Glcalpha 1-6 Glcalpha 1-4 Glcalpha 1-4 Glc, Hexopyranosyl-(1->6)hexopyranosyl-(1->4)hexopyranosyl-(1->4)hexose, (2R,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal, 4-O-{4-O-[6-O-(alpha-D-glucopyranosyl)-alpha-D-glucopyranosyl]-alpha-D-glucopyranosyl}-D-glucose, D-Glucose, O-alpha-D-glucopyranosyl-(1-6)-O-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-, Glc a1-6 Glc a1-4 Glc a1-4 Glc, Glucose tetrasaccharide, 6''-a-D-Glucosyl-maltotriose, Tetraglucoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 356.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Disaccharides, Polysaccharides |
| Deep Smiles | OC[C@H][C@H][C@@H][C@H]C=O))O))O))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@H]O[C@H]CO[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))))))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OC3CCCOC3)O2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2R,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -9.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H42O21 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCCC(OC3CCCOC3)O2)OC1 |
| Inchi Key | HDKHYSDETIRMHM-CDGFVBQXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | tetraglucoside |
| Esol Class | Highly soluble |
| Functional Groups | CC=O, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Tetraglucoside |
| Exact Mass | 666.222 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.222 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 666.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C24H42O21/c25-1-6(29)11(31)20(7(30)2-26)44-24-19(39)16(36)21(9(4-28)42-24)45-23-18(38)15(35)13(33)10(43-23)5-40-22-17(37)14(34)12(32)8(3-27)41-22/h1,6-24,26-39H,2-5H2/t6-,7+,8+,9+,10+,11+,12+,13+,14-,15-,16+,17+,18+,19+,20+,21+,22-,23+,24+/m0/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Reference:ISBN:9788172363178