[(2S,3S,4S,5R,6S)-6-[(2S)-3-hexadecanoyloxy-2-tetradecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
PubChem CID: 162860966
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| Topological Polar Surface Area | 195.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3S,4S,5R,6S)-6-[(2S)-3-hexadecanoyloxy-2-tetradecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid |
| Prediction Hob | 0.0 |
| Xlogp | 10.4 |
| Molecular Formula | C39H74O12S |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQKFRHKBEFDUTG-MRZVKHCOSA-N |
| Fcsp3 | 0.9487179487179488 |
| Logs | -2.687 |
| Rotatable Bond Count | 36.0 |
| Logd | 4.22 |
| Compound Name | [(2S,3S,4S,5R,6S)-6-[(2S)-3-hexadecanoyloxy-2-tetradecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 766.49 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 766.49 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 767.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.759271199999997 |
| Inchi | InChI=1S/C39H74O12S/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(40)48-29-32(50-35(41)28-26-24-22-20-17-14-12-10-8-6-4-2)30-49-39-38(44)37(43)36(42)33(51-39)31-52(45,46)47/h32-33,36-39,42-44H,3-31H2,1-2H3,(H,45,46,47)/t32-,33-,36-,37+,38-,39+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCC |
| 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