(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxydocosanamide
PubChem CID: 162946052
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| Topological Polar Surface Area | 189.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 884.0 |
| 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]oxyheptadecan-2-yl]-2-hydroxydocosanamide |
| Prediction Hob | 0.0 |
| Xlogp | 12.6 |
| Molecular Formula | C45H89NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKXRYBDEVKVZKS-DNDSGMOKSA-N |
| Fcsp3 | 0.9777777777777776 |
| Logs | -2.589 |
| Rotatable Bond Count | 39.0 |
| Logd | 4.837 |
| 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]oxyheptadecan-2-yl]-2-hydroxydocosanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 803.649 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 803.649 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 804.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.397964799999997 |
| Inchi | InChI=1S/C45H89NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-38(49)44(54)46-36(35-55-45-43(53)42(52)41(51)39(34-47)56-45)40(50)37(48)32-30-28-26-24-22-14-12-10-8-6-4-2/h36-43,45,47-53H,3-35H2,1-2H3,(H,46,54)/t36-,37+,38+,39+,40-,41-,42-,43-,45+/m0/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](CCCCCCCCCCCCC)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