[(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
PubChem CID: 163064205
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| Topological Polar Surface Area | 195.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 12.5 |
| Is Pains | False |
| Molecular Formula | C43H82O12S |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYIZWJZWOXOFRT-NYTBUCIVSA-N |
| Fcsp3 | 0.9534883720930232 |
| Rotatable Bond Count | 40.0 |
| Compound Name | [(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 822.553 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 822.553 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 823.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.210240799999996 |
| Inchi | InChI=1S/C43H82O12S/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(44)52-33-36(34-53-43-42(48)41(47)40(46)37(55-43)35-56(49,50)51)54-39(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h36-37,40-43,46-48H,3-35H2,1-2H3,(H,49,50,51)/t36-,37-,40-,41+,42-,43+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Howii (Plant) Rel Props:Source_db:cmaup_ingredients