(2S,3R,4R,5R,6R)-2-methyl-6-[(2S,3S,4R)-2,3,4-trihydroxyoctadecoxy]oxane-3,4,5-triol
PubChem CID: 16681227
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4R,5R,6R)-2-methyl-6-[(2S,3S,4R)-2,3,4-trihydroxyoctadecoxy]oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C24H48O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRMUKDNDCZQSOQ-QXUFRZHESA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 18.0 |
| Compound Name | (2S,3R,4R,5R,6R)-2-methyl-6-[(2S,3S,4R)-2,3,4-trihydroxyoctadecoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.335 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 464.335 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9267679999999996 |
| Inchi | InChI=1S/C24H48O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)21(28)19(26)16-31-24-23(30)22(29)20(27)17(2)32-24/h17-30H,3-16H2,1-2H3/t17-,18+,19-,20-,21-,22+,23+,24+/m0/s1 |
| Smiles | CCCCCCCCCCCCCC[C@H]([C@@H]([C@H](CO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients