(2R)-N-[(2R,3R,5R)-3,5-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]-2-hydroxytricosanamide
PubChem CID: 162923256
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| Topological Polar Surface Area | 189.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 930.0 |
| 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]oxynonadecan-2-yl]-2-hydroxytricosanamide |
| Prediction Hob | 0.0 |
| Xlogp | 14.0 |
| Molecular Formula | C48H95NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQWQQAFVQIAJGU-XRZFIDNKSA-N |
| Fcsp3 | 0.9791666666666666 |
| Logs | -3.115 |
| Rotatable Bond Count | 42.0 |
| Logd | 4.79 |
| 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]oxynonadecan-2-yl]-2-hydroxytricosanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 845.696 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 845.696 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 846.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.368066999999995 |
| Inchi | InChI=1S/C48H95NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-41(52)47(57)49-40(38-58-48-46(56)45(55)44(54)43(37-50)59-48)42(53)36-39(51)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h39-46,48,50-56H,3-38H2,1-2H3,(H,49,57)/t39-,40-,41-,42-,43-,44-,45+,46-,48-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCC[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](CCCCCCCCCCCCCC)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Pycnostachya (Plant) Rel Props:Source_db:cmaup_ingredients