Crotonionoside C
PubChem CID: 101784737
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| Compound Synonyms | Crotonionoside C, 1267635-92-6, AKOS040736070 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 763.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[(1S,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C24H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRBOWEBYZVKAGB-GKVCMWFDSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -2.407 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.573 |
| Compound Name | Crotonionoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5818456000000016 |
| Inchi | InChI=1S/C24H42O12/c1-12-7-14(8-22(3,4)24(12,32)6-5-13(2)27)34-20-18(17(29)16(28)15(9-25)35-20)36-21-19(30)23(31,10-26)11-33-21/h5-6,12-21,25-32H,7-11H2,1-4H3/b6-5+/t12-,13-,14+,15-,16-,17+,18-,19+,20-,21+,23-,24-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](CC([C@]1(/C=C/[C@@H](C)O)O)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Compositifolium (Plant) Rel Props:Source_db:cmaup_ingredients