[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (11S)-11-hydroxyhexadecanoate
PubChem CID: 6325713
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (11S)-11-hydroxyhexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C28H52O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPCJYUVYCUKUIH-UVWABQKZSA-N |
| Fcsp3 | 0.9642857142857144 |
| Logs | -4.235 |
| Rotatable Bond Count | 18.0 |
| Logd | 2.991 |
| Compound Name | [(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (11S)-11-hydroxyhexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 564.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9298206000000016 |
| Inchi | InChI=1S/C28H52O11/c1-4-5-11-14-19(29)15-12-9-7-6-8-10-13-16-20(30)38-27-25(35)23(33)26(18(3)37-27)39-28-24(34)22(32)21(31)17(2)36-28/h17-19,21-29,31-35H,4-16H2,1-3H3/t17-,18-,19-,21-,22+,23-,24+,25+,26-,27-,28-/m0/s1 |
| Smiles | CCCCC[C@@H](CCCCCCCCCC(=O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients