1-O-beta-GLUCOPYRANOSYL-(2S,3R,4E,8Z)-2-N-((2'R)-HYDROXYICOSANOYL)-4,8-SPHINGADIENINE
PubChem CID: 10652772
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| Compound Synonyms | DEA58YB36W, 174176-91-1, 1-o-beta-Glucopyranosyl-(2S,3R,4E,8Z)-2-N-((2'R)-hydroxyicosanoyl)-4,8-sphingadienine, (2R)-2-Hydroxy-N-((2S,3R,4E,8Z)-3-hydroxy-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoctadeca-4,8-dien-2-yl)icosanamide, (2R)-N-((1S,2R,3E,7Z)-1-((beta-D-Glucopyranosyloxy)methyl)-2-hydroxy-3,7-heptadecadien-1-yl)-2-hydroxyeicosanamide, Eicosanamide, N-((1S,2R,3E,7Z)-1-((beta-D-glucopyranosyloxy)methyl)-2-hydroxy-3,7-heptadecadien-1-yl)-2-hydroxy-, (2R)-, Glucosyl ceramide, 1-o-beta-glucopyranosyl-(2S,3R,4E,8Z)-2-N-((2'R)-hydroxyicosanoyl)-4,8-sphingadienine-, UNII-DEA58YB36W, CHEMBL444426, (2R)-N-((1S,2R,3E,7Z)-1-((.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)-2-HYDROXY-3,7-HEPTADECADIEN-1-YL)-2-HYDROXYEICOSANAMIDE, 1-O-.BETA.-GLUCOPYRANOSYL-(2S,3R,4E,8Z)-2-N-((2'R)-HYDROXYICOSANOYL)-4,8-SPHINGADIENINE, EICOSANAMIDE, N-((1S,2R,3E,7Z)-1-((.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)-2-HYDROXY-3,7-HEPTADECADIEN-1-YL)-2-HYDROXY-, (2R)-, GLUCOSYL CERAMIDE, 1-O-.BETA.-GLUCOPYRANOSYL-(2S,3R,4E,8Z)-2-N-((2'R)-HYDROXYICOSANOYL)-4,8-SPHINGADIENINE- |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]icosanamide |
| Prediction Hob | 0.0 |
| Xlogp | 11.8 |
| Molecular Formula | C44H83NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCBUKXJYPRDHOR-KHIUKKABSA-N |
| Fcsp3 | 0.8863636363636364 |
| Logs | -1.839 |
| Rotatable Bond Count | 36.0 |
| Logd | 4.833 |
| Compound Name | 1-O-beta-GLUCOPYRANOSYL-(2S,3R,4E,8Z)-2-N-((2'R)-HYDROXYICOSANOYL)-4,8-SPHINGADIENINE |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 769.607 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 769.607 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 770.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -9.861905200000002 |
| Inchi | InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)37(47)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,30,32,36-42,44,46-51H,3-21,23,25-29,31,33-35H2,1-2H3,(H,45,52)/b24-22-,32-30+/t36-,37+,38+,39+,40+,41-,42+,44+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C\CCCCCCCCC)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
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