4-ethyl-6-[18-methyl-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyicosyl]oxan-2-one
PubChem CID: 5321362
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CCCCCCCCCCCCCCCCCCC2CCCC(CCC3CCCCC3)C2)C1 |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCC))C))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))OC=O)C6 |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1CCCC(CCCCCCCCCCCCCCCCCOC2CCCC(COC3CCCCO3)O2)O1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 956.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 4-ethyl-6-[18-methyl-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyicosyl]oxan-2-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H74O12 |
| Scaffold Graph Node Bond Level | O=C1CCCC(CCCCCCCCCCCCCCCCCOC2CCCC(COC3CCCCO3)O2)O1 |
| Inchi Key | HYEQMLYEKGTZJK-BPSDOJORSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 25.0 |
| Synonyms | azralidoside |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC(C)=O, CO[C@@H](C)OC |
| Compound Name | 4-ethyl-6-[18-methyl-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyicosyl]oxan-2-one |
| Exact Mass | 746.518 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 746.518 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 747.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H74O12/c1-5-26(3)30(51-40-38(47)36(45)34(43)31(52-40)25-48-39-37(46)35(44)33(42)27(4)49-39)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-29-23-28(6-2)24-32(41)50-29/h26-31,33-40,42-47H,5-25H2,1-4H3/t26?,27-,28?,29?,30?,31+,33-,34+,35+,36-,37+,38+,39+,40+/m0/s1 |
| Smiles | CCC1CC(OC(=O)C1)CCCCCCCCCCCCCCCCC(C(C)CC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Javanica (Plant) Rel Props:Reference:ISBN:9788185042084