(11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
PubChem CID: 14704611
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 313.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCCCC3CC3CCCCC3)CC2)CC1 |
| Np Classifier Class | Resin glycosides |
| Deep Smiles | CCCCC[C@H]O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O))))))))))))O))O)))))))O))O))))))CCCCCCCCCC=O)O |
| Heavy Atom Count | 60.0 |
| Classyfire Class | Saccharolipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCCOC3OC3CCCOC3)OC2)OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H72O20 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OC3CCCOC3OC3CCCOC3)OC2)OC1 |
| Inchi Key | DGBZNFIHNGAZOG-DNYNKTQFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 23.0 |
| Synonyms | scammonic acid a |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid |
| Exact Mass | 872.462 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 872.462 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 873.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H72O20/c1-5-6-12-15-22(16-13-10-8-7-9-11-14-17-24(42)43)56-39-35(29(48)26(45)20(3)54-39)60-40-36(30(49)27(46)23(18-41)57-40)59-38-33(52)31(50)34(21(4)55-38)58-37-32(51)28(47)25(44)19(2)53-37/h19-23,25-41,44-52H,5-18H2,1-4H3,(H,42,43)/t19-,20-,21+,22+,23-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-,36-,37+,38+,39+,40+/m1/s1 |
| Smiles | CCCCC[C@@H](CCCCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Convolvulus Scammonia (Plant) Rel Props:Reference:ISBN:9788185042145