(2R)-N-[(2R,3R,5R)-3,5-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxydocosanamide
PubChem CID: 163000209
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| Topological Polar Surface Area | 189.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R)-N-[(2R,3R,5R)-3,5-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxydocosanamide |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 13.0 |
| Is Pains | False |
| Molecular Formula | C46H91NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHEPWRNJEWCQDK-PVRDAGOCSA-N |
| Fcsp3 | 0.9782608695652174 |
| Rotatable Bond Count | 40.0 |
| Compound Name | (2R)-N-[(2R,3R,5R)-3,5-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxydocosanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 817.664 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 817.664 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 818.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.645732199999996 |
| Inchi | InChI=1S/C46H91NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-39(50)45(55)47-38(36-56-46-44(54)43(53)42(52)41(35-48)57-46)40(51)34-37(49)32-30-28-26-24-22-14-12-10-8-6-4-2/h37-44,46,48-54H,3-36H2,1-2H3,(H,47,55)/t37-,38-,39-,40-,41-,42-,43+,44-,46-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCC[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@@H](CCCCCCCCCCCCC)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Pycnostachya (Plant) Rel Props:Source_db:cmaup_ingredients