[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-methyl-N-sulfooxypentanimidothioate
PubChem CID: 163039800
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| Topological Polar Surface Area | 200.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| 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] (1Z,3S)-3-methyl-N-sulfooxypentanimidothioate |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C12H23NO9S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPOQDEMWLUGCEW-SVOFDCPCSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -0.57 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.879 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-methyl-N-sulfooxypentanimidothioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 389.081 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.081 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 389.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7202776000000002 |
| Inchi | InChI=1S/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/b13-8-/t6-,7+,9+,10-,11+,12-/m0/s1 |
| Smiles | CC[C@H](C)C/C(=N/OS(=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 | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Hexapetala (Plant) Rel Props:Source_db:cmaup_ingredients