TL;DR: D-Glucose, 2-deoxy-2-(((3R)-3-hydroxy-1-oxotetradecyl)amino)-, 4-(dihydrogen phosphate) 3-((3R)-3-((1-oxohexadecyl)oxy)tetradecanoate) (CAS 117639-50-6) is a chemical compound with molecular formula C50H96NO13P and molecular weight 949.6619 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[(3R)-1-[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] hexadecanoate
Also Known As: D-Glucose, 2-deoxy-2-(((3R)-3-hydroxy-1-oxotetradecyl)amino)-, 4-(dihydrogen phosphate) 3-((3R)-3-((1-oxohexadecyl)oxy)tetradecanoate), D-Glucose, 2-deoxy-2-((3-hydroxy-1-oxotetradecyl)amino)-, 4-(dihydrogen phosphate) 3-(3-((1-oxohexadecyl)oxy)tetradecanoate), (2(R),3(R))-, [(1R)-1-[2-[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxy-tetrahydropyran-4-yl]oxy-2-oxo-ethyl]dodecyl] hexadecanoate, [(3R)-1-[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] hexadecanoate, 2-Deoxy-3-O-[(3R)-3-(hexadecanoyloxy)tetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranose
| Molecular Formula | C50H96NO13P |
| Molecular Weight | 949.6619 g/mol |
| XLogP | 14.6 |
| Topological Polar Surface Area (TPSA) | 218.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 46 |
| Exact Mass | 949.6619 Da |
| Heavy Atoms | 65 |
| Complexity | 1220.0 |
| SMILES | CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO)O)NC(=O)C[C@@H](CCCCCCCCCCC)O |
| InChIKey | GSXWIWCWJJPWTG-NWHLJVKFSA-N |
The XLogP value of 14.6 indicates that D-Glucose, 2-deoxy-2-(((3R)-3-hydroxy-1-oxotetradecyl)amino)-, 4-(dihydrogen phosphate) 3-((3R)-3-((1-oxohexadecyl)oxy)tetradecanoate) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 218.0 Ų indicates high polarity, suggesting D-Glucose, 2-deoxy-2-(((3R)-3-hydroxy-1-oxotetradecyl)amino)-, 4-(dihydrogen phosphate) 3-((3R)-3-((1-oxohexadecyl)oxy)tetradecanoate) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, D-Glucose, 2-deoxy-2-(((3R)-3-hydroxy-1-oxotetradecyl)amino)-, 4-(dihydrogen phosphate) 3-((3R)-3-((1-oxohexadecyl)oxy)tetradecanoate) has 6 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of D-Glucose, 2-deoxy-2-(((3R)-3-hydroxy-1-oxotetradecyl)amino)-, 4-(dihydrogen phosphate) 3-((3R)-3-((1-oxohexadecyl)oxy)tetradecanoate) is 117639-50-6.
The molecular formula of D-Glucose, 2-deoxy-2-(((3R)-3-hydroxy-1-oxotetradecyl)amino)-, 4-(dihydrogen phosphate) 3-((3R)-3-((1-oxohexadecyl)oxy)tetradecanoate) is C50H96NO13P.
The molecular weight of D-Glucose, 2-deoxy-2-(((3R)-3-hydroxy-1-oxotetradecyl)amino)-, 4-(dihydrogen phosphate) 3-((3R)-3-((1-oxohexadecyl)oxy)tetradecanoate) is 949.6619 g/mol.
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