(2R)-N-[(2S,3S,4R,16R)-3,4-dihydroxy-16-methyl-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxydocosanamide
PubChem CID: 163019668
Connections displayed (default: 10).
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| Topological Polar Surface Area | 189.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R)-N-[(2S,3S,4R,16R)-3,4-dihydroxy-16-methyl-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxydocosanamide |
| Prediction Hob | 0.0 |
| Xlogp | 13.4 |
| Molecular Formula | C47H93NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCLWGCRMVJAAFU-QOPBSNGMSA-N |
| Fcsp3 | 0.9787234042553192 |
| Logs | -2.684 |
| Rotatable Bond Count | 40.0 |
| Logd | 5.268 |
| Compound Name | (2R)-N-[(2S,3S,4R,16R)-3,4-dihydroxy-16-methyl-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxydocosanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 831.68 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 831.68 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 832.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.003599599999998 |
| Inchi | InChI=1S/C47H93NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-34-40(51)46(56)48-38(36-57-47-45(55)44(54)43(53)41(35-49)58-47)42(52)39(50)33-30-27-24-22-19-20-23-26-29-32-37(3)5-2/h37-45,47,49-55H,4-36H2,1-3H3,(H,48,56)/t37-,38+,39-,40-,41-,42+,43+,44+,45+,47-/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@@H](CCCCCCCCCCC[C@H](C)CC)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