(4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
PubChem CID: 25244225
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| Topological Polar Surface Area | 376.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -5.6 |
| Is Pains | False |
| Molecular Formula | C12H17NO20S3-4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHJKXVLJWUPWQG-IUYNYSEKSA-J |
| Fcsp3 | 0.9166666666666666 |
| Logs | 1.487 |
| Rotatable Bond Count | 6.0 |
| Logd | -2.6 |
| Compound Name | (4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.951 |
| Formal Charge | -4.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 590.951 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 591.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.34707279999999885 |
| Inchi | InChI=1S/C12H21NO20S3/c14-4-3(13-34(20,21)22)11(19)30-2(1-29-35(23,24)25)7(4)31-12-9(33-36(26,27)28)6(16)5(15)8(32-12)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/p-4/t2-,3?,4-,5?,6+,7?,8?,9?,11?,12-/m1/s1 |
| Smiles | C([C@@H]1C([C@@H](C(C(O1)O)NS(=O)(=O)[O-])O)O[C@H]2C([C@H](C(C(O2)C(=O)[O-])O)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-] |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients