(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-hydroxytricosanamide
PubChem CID: 162956744
Connections displayed (default: 10).
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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 | 945.0 |
| 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-hydroxytricosanamide |
| Prediction Hob | 0.0 |
| Xlogp | 13.9 |
| Molecular Formula | C48H95NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICQOKBMPMHXFEM-GRGBNKAESA-N |
| Fcsp3 | 0.9791666666666666 |
| Logs | -2.623 |
| Rotatable Bond Count | 41.0 |
| Logd | 5.331 |
| 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-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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.371066999999998 |
| Inchi | InChI=1S/C48H95NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-41(52)47(57)49-39(37-58-48-46(56)45(55)44(54)42(36-50)59-48)43(53)40(51)34-31-28-25-23-20-21-24-27-30-33-38(3)5-2/h38-46,48,50-56H,4-37H2,1-3H3,(H,49,57)/t38-,39+,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@@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