[[3-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropylidene]amino] sulfate
PubChem CID: 656554
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| Topological Polar Surface Area | 203.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [[3-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropylidene]amino] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C15H20NO9S2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKIJIGYDFNXSET-LFHLZQBKSA-M |
| Fcsp3 | 0.5333333333333333 |
| Logs | -0.773 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.793 |
| Compound Name | [[3-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropylidene]amino] sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.058 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 422.058 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1460778444444446 |
| Inchi | InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/t10-,12-,13+,14-,15+/m1/s1 |
| Smiles | C1=CC=C(C=C1)CCC(=NOS(=O)(=O)[O-])S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Glanduliferum (Plant) Rel Props:Source_db:cmaup_ingredients