(2R,26R)-2,26-dihydroxy-28-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-4-one
PubChem CID: 102318049
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,26R)-2,26-dihydroxy-28-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C34H66O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PATADSNGNXIWLE-JWKKMKLASA-N |
| Fcsp3 | 0.9705882352941176 |
| Logs | -4.175 |
| Rotatable Bond Count | 29.0 |
| Logd | 3.508 |
| Compound Name | (2R,26R)-2,26-dihydroxy-28-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.471 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.471 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 618.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.425136600000005 |
| Inchi | InChI=1S/C34H66O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27-28,30-37,39-41H,2-26H2,1H3/t27-,28-,30-,31-,32+,33-,34+/m1/s1 |
| Smiles | C[C@H](CC(=O)CCCCCCCCCCCCCCCCCCCCC[C@H](CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Descurainia Sophia (Plant) Rel Props:Source_db:cmaup_ingredients