(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide
PubChem CID: 162984813
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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-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide |
| Prediction Hob | 0.0 |
| Xlogp | 13.1 |
| Molecular Formula | C46H91NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCUZCUUKWLRMKB-XAPCCYKYSA-N |
| Fcsp3 | 0.9782608695652174 |
| Logs | -2.505 |
| Rotatable Bond Count | 40.0 |
| Logd | 4.898 |
| Compound Name | (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 817.664 |
| Formal Charge | 0.0 |
| 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 | -10.7591322 |
| Inchi | InChI=1S/C46H91NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-14-12-10-8-6-4-2/h37-44,46,48-54H,3-36H2,1-2H3,(H,47,55)/t37-,38+,39+,40+,41-,42-,43-,44-,46+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCC[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@@H](CCCCCCCCCCCC)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients