(2R)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyhexadecan-2-yl]-2-hydroxytetracosanamide
PubChem CID: 101675581
Connections displayed (default: 10).
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| Topological Polar Surface Area | 268.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyhexadecan-2-yl]-2-hydroxytetracosanamide |
| Prediction Hob | 0.0 |
| Xlogp | 11.5 |
| Molecular Formula | C52H101NO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMNMNQZRBOEACG-USPOJUJISA-N |
| Fcsp3 | 0.9807692307692308 |
| Logs | -2.89 |
| Rotatable Bond Count | 44.0 |
| Logd | 4.187 |
| Compound Name | (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyhexadecan-2-yl]-2-hydroxytetracosanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 979.717 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 979.717 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 980.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.498706400000001 |
| Inchi | InChI=1S/C52H101NO15/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(57)50(64)53-38(43(59)39(56)33-31-29-27-25-14-12-10-8-6-4-2)37-65-51-47(63)49(44(60)42(36-55)66-51)68-52-46(62)45(61)48(67-52)41(58)35-54/h38-49,51-52,54-63H,3-37H2,1-2H3,(H,53,64)/t38-,39+,40+,41+,42+,43-,44-,45+,46+,47+,48-,49-,51-,52-/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[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCC)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Constricta (Plant) Rel Props:Source_db:cmaup_ingredients