[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
PubChem CID: 73346131
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2419612 |
|---|---|
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C26H30N2O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGPUIKWJKFIAIH-LJKDYDQHSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.121 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.48 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.18 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 562.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5666736000000019 |
| Inchi | InChI=1S/C26H30N2O12/c27-9-15(13-5-2-1-3-6-13)38-26-23(34)21(32)19(30)17(40-26)12-37-25-22(33)20(31)18(29)16(39-25)11-36-24(35)14-7-4-8-28-10-14/h1-8,10,15-23,25-26,29-34H,11-12H2/t15-,16+,17+,18+,19+,20-,21-,22+,23+,25+,26+/m0/s1 |
| Smiles | C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CN=CC=C4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all