Basic information
- CAS
117639-49-3- Standard SMILES
CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)O[C@H](CO)[C@H]1OP(=O)(O)O- InChIKey
DAYAMTYNNZHCRO-QLUGXUNDSA-N- Molecular formula
- C46H88NO13P
- Average molar mass
- 894.2 g/mol
- Monoisotopic mass
- 893.59932886
Names & identifiers
- Preferred name
- D-Glucose, 2-deoxy-2-(((3R)-3-hydroxy-1-oxotetradecyl)amino)-, 4-(dihydrogen phosphate) 3-((3R)-3-((1-oxododecyl)oxy)tetradecanoate)
- IUPAC
- [(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate
Names & synonyms
GLA-63117639-49-3D-Glucose, 2-deoxy-2-(((3R)-3-hydroxy-1-oxotetradecyl)amino)-, 4-(dihydrogen phosphate) 3-((3R)-3-((1-oxododecyl)oxy)tetradecanoate)D-Glucose, 2-deoxy-2-((3-hydroxy-1-oxotetradecyl)amino)-, 4-(dihydrogen phosphate) 3-(3-((1-oxododecyl)oxy)tetradecanoate), (2(R),3(R))-D-Glucose, 2-deoxy-2-[(3-hydroxy-1-oxotetradecyl)amino]-, 4-(dihydrogen phosphate) 3-[3-[(1-oxododecyl)oxy]tetradecanoate], [2(R),3(R)]-D-Glucose, 2-deoxy-2-[[(3R)-3-hydroxy-1-oxotetradecyl]amino]-, 4-(dihydrogen phosphate) 3-[(3R)-3-[(1-oxododecyl)oxy]tetradecanoate]SCHEMBL30786407DTXSID30151852[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxy-tetrahydropyran-4-yl] (3R)-3-dodecanoyloxytetradecanoate2-Deoxy-3-O-[(3R)-3-(dodecanoyloxy)tetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranose
Database identifiers
- CAS
117639-49-3- PubChem CID
- 452298
- DTXSID
DTXSID30151852
Properties
Computed structural properties
- XLogP
- 12.4
- Topological polar surface area
- 218 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 42
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,160
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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