L-Oli3Me(a1-4)L-Oli3Me(a1-4)L-Oli3Me(a1-4)a-L-Oli3Me
PubChem CID: 102145335
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC(CC4CCCCC4)CC3)CC2)CC1 |
| Np Classifier Class | Polysaccharides |
| Deep Smiles | CO[C@H]C[C@@H]O[C@H][C@@H]6O[C@H]C[C@H]OC))[C@H][C@@H]O6)C))O[C@H]C[C@H]OC))[C@H][C@@H]O6)C))O))))))))))))C)))O[C@@H][C@@H]OC))C[C@@H]O[C@H]6C)))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC(OC4CCCOC4)OC3)OC2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-ol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H50O13 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OC3CCC(OC4CCCOC4)OC3)OC2)OC1 |
| Inchi Key | SVICIRIKJUYFAG-CMBLWHRASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | orthenthose |
| Esol Class | Soluble |
| Functional Groups | CO, COC, C[C@@H](OC)OC, C[C@H](O)OC, C[C@H](OC)OC |
| Compound Name | L-Oli3Me(a1-4)L-Oli3Me(a1-4)L-Oli3Me(a1-4)a-L-Oli3Me |
| Exact Mass | 594.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.325 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 594.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H50O13/c1-13-25(30)17(31-5)10-22(36-13)39-27-15(3)38-24(12-19(27)33-7)41-28-16(4)37-23(11-20(28)34-8)40-26-14(2)35-21(29)9-18(26)32-6/h13-30H,9-12H2,1-8H3/t13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-,28-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@H]3[C@@H](O[C@H](C[C@@H]3OC)O[C@H]4[C@@H](O[C@H](C[C@@H]4OC)O)C)C)C)OC)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Orthosiphon Aristatus (Plant) Rel Props:Reference:ISBN:9788185042114