4-O-methyl 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioate
PubChem CID: 24879065
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL469217 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 4-O-methyl 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Is Pains | False |
| Molecular Formula | C22H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUUPECPMDAVJPM-IYFFIYHFSA-N |
| Fcsp3 | 0.6363636363636364 |
| Rotatable Bond Count | 12.0 |
| Compound Name | 4-O-methyl 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.189 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 488.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9615014352941182 |
| Inchi | InChI=1S/C22H32O12/c1-11(2)8-22(30,18(27)19(28)31-3)21(29)32-10-12-4-6-13(7-5-12)33-20-17(26)16(25)15(24)14(9-23)34-20/h4-7,11,14-18,20,23-27,30H,8-10H2,1-3H3/t14-,15-,16+,17-,18-,20-,22-/m1/s1 |
| Smiles | CC(C)C[C@@]([C@@H](C(=O)OC)O)(C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gymnadenia Conopsea (Plant) Rel Props:Source_db:cmaup_ingredients