(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 10341593
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Deep Smiles | OC[C@H]O[C@@H]OCCCC)C)))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2)OC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H32O11 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2)OC1 |
| Inchi Key | VLRGBWXSYFMTKJ-VGNHIMHRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | grandoside |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 412.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 412.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C17H32O11/c1-7(2)3-4-25-17-15(13(23)11(21)9(6-19)27-17)28-16-14(24)12(22)10(20)8(5-18)26-16/h7-24H,3-6H2,1-2H3/t8-,9-,10-,11-,12+,13+,14-,15-,16+,17-/m1/s1 |
| Smiles | CC(C)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Platycodon Grandiflorus (Plant) Rel Props:Reference:ISBN:9788172362461