(2R)-N-[(Z,2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-10-en-2-yl]-2-hydroxytetracosanamide
PubChem CID: 162983115
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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 | 972.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R)-N-[(Z,2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-10-en-2-yl]-2-hydroxytetracosanamide |
| Prediction Hob | 0.0 |
| Xlogp | 13.3 |
| Molecular Formula | C48H93NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUHVDCYMYIXOIN-VOTJRPDESA-N |
| Fcsp3 | 0.9375 |
| Logs | -1.514 |
| Rotatable Bond Count | 41.0 |
| Logd | 4.896 |
| Compound Name | (2R)-N-[(Z,2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-10-en-2-yl]-2-hydroxytetracosanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 843.68 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 843.68 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 844.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.9490678 |
| Inchi | InChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h16,25,39-46,48,50-56H,3-15,17-24,26-38H2,1-2H3,(H,49,57)/b25-16-/t39-,40+,41+,42+,43-,44+,45-,46+,48+/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](CCCCC/C=C\CCCCCCC)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Valdiviana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients