[(2S,3S,4S,5R,6S)-6-[(2R)-2-hexadecanoyloxy-3-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
PubChem CID: 162984479
Connections displayed (default: 10).
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| Topological Polar Surface Area | 195.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3S,4S,5R,6S)-6-[(2R)-2-hexadecanoyloxy-3-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid |
| Prediction Hob | 0.0 |
| Xlogp | 10.9 |
| Molecular Formula | C40H76O12S |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLZYERYVJCBVAS-UMKSGTIFSA-N |
| Fcsp3 | 0.95 |
| Logs | -2.768 |
| Rotatable Bond Count | 37.0 |
| Logd | 4.112 |
| Compound Name | [(2S,3S,4S,5R,6S)-6-[(2R)-2-hexadecanoyloxy-3-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 780.506 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.506 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 781.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.120438600000004 |
| Inchi | InChI=1S/C40H76O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)51-33(31-50-40-39(45)38(44)37(43)34(52-40)32-53(46,47)48)30-49-35(41)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-40,43-45H,3-32H2,1-2H3,(H,46,47,48)/t33-,34+,37+,38-,39+,40-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)COC(=O)CCCCCCCCCCCCCC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Howii (Plant) Rel Props:Source_db:cmaup_ingredients