[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
PubChem CID: 163011557
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| Topological Polar Surface Area | 195.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid |
| Prediction Hob | 0.0 |
| Xlogp | 9.8 |
| Molecular Formula | C38H72O12S |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKLJKHHRNQIMFH-OSKCDMFQSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -2.768 |
| Rotatable Bond Count | 35.0 |
| Logd | 4.158 |
| Compound Name | [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 752.474 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 752.474 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 753.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.398103799999996 |
| Inchi | InChI=1S/C38H72O12S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-33(39)47-28-31(49-34(40)27-25-23-21-19-16-14-12-10-8-6-4-2)29-48-38-37(43)36(42)35(41)32(50-38)30-51(44,45)46/h31-32,35-38,41-43H,3-30H2,1-2H3,(H,44,45,46)/t31-,32-,35-,36+,37-,38+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCC(=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