Pachybiose
PubChem CID: 12311223
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| Compound Synonyms | pachybiose |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| 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]C)[C@H][C@@H][C@H]6O))OC)))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 | (3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H26O8 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | ZCJHHFURBPUVPW-NCKBLKPWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | pachybiose |
| Esol Class | Very soluble |
| Functional Groups | CC=O, CO, COC, CO[C@H](C)OC |
| Compound Name | Pachybiose |
| Exact Mass | 322.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 322.35 |
| Gi Absorption | True |
| 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/C14H26O8/c1-7(16)12(9(19-3)5-6-15)22-14-11(18)13(20-4)10(17)8(2)21-14/h6-14,16-18H,5H2,1-4H3/t7-,8-,9-,10-,11-,12-,13+,14+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](C)O)[C@@H](CC=O)OC)O)OC)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Dregea Volubilis (Plant) Rel Props:Reference:ISBN:9788172361150