GlcCer(d18:2(5E,12E)/16:0(2OH[R]))
PubChem CID: 171120279
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| Compound Synonyms | GlcCer(d18:2(5E,12E)/16:0(2OH[R])) |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R)-2-hydroxy-N-[(2S,3R,5E,12E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-5,12-dien-2-yl]hexadecanamide |
| Prediction Hob | 0.0 |
| Xlogp | 9.6 |
| Molecular Formula | C40H75NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITTYRZOACFBARC-HOZZUTDPSA-N |
| Fcsp3 | 0.875 |
| Logs | -2.613 |
| Rotatable Bond Count | 32.0 |
| Logd | 4.858 |
| Compound Name | GlcCer(d18:2(5E,12E)/16:0(2OH[R])) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 713.544 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 713.544 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 714.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.379435599999999 |
| Inchi | InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,24,26,32-38,40,42-47H,3-10,12,14-23,25,27-31H2,1-2H3,(H,41,48)/b13-11+,26-24+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1 |
| Smiles | CCCCCCCCCCCCCC[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=C/CCCCC/C=C/CCCCC)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Convolvulus Scammonia (Plant) Rel Props:Source_db:cmaup_ingredients