(2S,3R,4S,5S,6R)-2-[(3S,6E)-8-hydroxy-3,7-dimethyloctadeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101833767
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCCCCCCCC/C=C/CC[C@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))C=C))C)))))/C))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(3S,6E)-8-hydroxy-3,7-dimethyloctadeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H48O7 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | ZHXFKTIQPHAEBP-KGFFWSQDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 17.0 |
| Synonyms | 9-hydroxylinaloyl glucoside, 9-hydroxylinaloyl glucosides |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, C=CC, CO, CO[C@@H](C)OC |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(3S,6E)-8-hydroxy-3,7-dimethyloctadeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 472.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 472.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H48O7/c1-5-7-8-9-10-11-12-13-16-20(28)19(3)15-14-17-26(4,6-2)33-25-24(31)23(30)22(29)21(18-27)32-25/h6,15,20-25,27-31H,2,5,7-14,16-18H2,1,3-4H3/b19-15+/t20?,21-,22-,23+,24-,25+,26-/m1/s1 |
| Smiles | CCCCCCCCCCC(/C(=C/CC[C@@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)O |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Pluchea Indica (Plant) Rel Props:Reference:ISBN:9788172361792