Clinacoside C
PubChem CID: 10830923
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| Compound Synonyms | Clinacoside C, (E)-3-methylsulfinyl-N-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]prop-2-enamide |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-3-methylsulfinyl-N-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]prop-2-enamide |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Is Pains | False |
| Molecular Formula | C12H21NO8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | OOEFTZYRPVDNEQ-SNOHOBSZSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Clinacoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.099 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 339.099 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 339.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | 0.7922307999999998 |
| Inchi | InChI=1S/C12H21NO8S/c1-22(19)5-2-8(15)13-3-4-20-12-11(18)10(17)9(16)7(6-14)21-12/h2,5,7,9-12,14,16-18H,3-4,6H2,1H3,(H,13,15)/b5-2+/t7-,9-,10+,11-,12-,22?/m1/s1 |
| Smiles | CS(=O)/C=C/C(=O)NCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Entada Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients