isobutyryl(-3)[isobutyryl(-4)]Glc2Ac6Ac(b)-O-octyl
PubChem CID: 162978372
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-(2-methylpropanoyloxy)-6-octoxyoxan-3-yl] 2-methylpropanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Is Pains | False |
| Molecular Formula | C26H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSCONMQJGRBKNB-MYIDKPJBSA-N |
| Fcsp3 | 0.8461538461538461 |
| Rotatable Bond Count | 19.0 |
| Compound Name | isobutyryl(-3)[isobutyryl(-4)]Glc2Ac6Ac(b)-O-octyl |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.293 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 516.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 516.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.058793600000003 |
| Inchi | InChI=1S/C26H44O10/c1-8-9-10-11-12-13-14-31-26-23(33-19(7)28)22(36-25(30)17(4)5)21(35-24(29)16(2)3)20(34-26)15-32-18(6)27/h16-17,20-23,26H,8-15H2,1-7H3/t20-,21-,22+,23-,26-/m1/s1 |
| Smiles | CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Pedatum (Plant) Rel Props:Source_db:cmaup_ingredients