[(2S,3S,4S,5R,6S)-6-[(2S)-2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
PubChem CID: 162853516
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| Topological Polar Surface Area | 195.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 957.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3S,4S,5R,6S)-6-[(2S)-2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Molecular Formula | C37H70O12S |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYYCNBNXSCGWDD-MNTQEWSBSA-N |
| Fcsp3 | 0.945945945945946 |
| Logs | -1.692 |
| Rotatable Bond Count | 34.0 |
| Logd | 1.716 |
| Compound Name | [(2S,3S,4S,5R,6S)-6-[(2S)-2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.459 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.459 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 739.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.036936399999997 |
| Inchi | InChI=1S/C37H70O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(38)46-27-30(48-33(39)26-24-22-20-18-16-14-12-10-8-6-4-2)28-47-37-36(42)35(41)34(40)31(49-37)29-50(43,44)45/h30-31,34-37,40-42H,3-29H2,1-2H3,(H,43,44,45)/t30-,31-,34-,35+,36-,37+/m1/s1 |
| Smiles | CCCCCCCCCCCCCC(=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