(3R)-12-[(2R,5R,6S)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoic acid
PubChem CID: 10885684
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| Topological Polar Surface Area | 189.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R)-12-[(2R,5R,6S)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C24H45NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OAVANBAUUXSKIH-LGKKHPCTSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -1.679 |
| Rotatable Bond Count | 16.0 |
| Logd | -0.003 |
| Compound Name | (3R)-12-[(2R,5R,6S)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 507.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 507.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 507.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.181550200000001 |
| Inchi | InChI=1S/C24H45NO10/c26-13-17-18(28)11-10-15(25-17)8-6-4-2-1-3-5-7-9-16(12-20(29)30)34-24-23(33)22(32)21(31)19(14-27)35-24/h15-19,21-28,31-33H,1-14H2,(H,29,30)/t15-,16-,17+,18-,19-,21-,22+,23-,24-/m1/s1 |
| Smiles | C1C[C@H]([C@@H](N[C@@H]1CCCCCCCCC[C@H](CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients