[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-[(S)-methylsulfinyl]-N-sulfooxyheptanimidothioate
PubChem CID: 162952940
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| Topological Polar Surface Area | 236.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-[(S)-methylsulfinyl]-N-sulfooxyheptanimidothioate |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C14H27NO10S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OOGAQHVYHLPICD-BMPVHMOGSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -0.432 |
| Rotatable Bond Count | 12.0 |
| Logd | -1.275 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-[(S)-methylsulfinyl]-N-sulfooxyheptanimidothioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 465.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 465.08 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 465.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.1974216000000004 |
| Inchi | InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/t9-,11-,12+,13-,14+,27+/m1/s1 |
| Smiles | C[S@](=O)CCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients