Strophanthobiose
PubChem CID: 14236734
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| Compound Synonyms | Strophanthobiose, Strophanthobiose [MI], 42HVE7925J, UNII-42HVE7925J, 7724-04-1, D-Ribo-hexose, 2,6-dideoxy-4-o-beta-D-glucopyranosyl-3-O-methyl-, D-Ribo-hexopyranose, 2,6-dideoxy-4-o-beta-D-glucopyranosyl-3-O-methyl-, Q27258548, D-RIBO-HEXOPYRANOSE, 2,6-DIDEOXY-4-O-.BETA.-D-GLUCOPYRANOSYL-3-O-METHYL-, D-RIBO-HEXOSE, 2,6-DIDEOXY-4-O-.BETA.-D-GLUCOPYRANOSYL-3-O-METHYL- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=CC[C@@H][C@@H][C@H]O)C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))OC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4R,5R)-5-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H24O9 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | DTSRDSSUHQPLEH-IYLKWMOSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | strophanthobiose |
| Esol Class | Highly soluble |
| Functional Groups | CC=O, CO, COC, CO[C@H](C)OC |
| Compound Name | Strophanthobiose |
| Exact Mass | 324.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 324.32 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H24O9/c1-6(16)12(7(20-2)3-4-14)22-13-11(19)10(18)9(17)8(5-15)21-13/h4,6-13,15-19H,3,5H2,1-2H3/t6-,7+,8-,9-,10+,11-,12-,13+/m1/s1 |
| Smiles | C[C@H]([C@H]([C@H](CC=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Helleborus Niger (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279