bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2S)-2-butan-2-yl-2-hydroxybutanedioate
PubChem CID: 11972302
Connections displayed (default: 10).
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| Topological Polar Surface Area | 272.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2S)-2-butan-2-yl-2-hydroxybutanedioate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C34H46O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFSMNDNEVWZAJA-JJHZMVJASA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.378 |
| Rotatable Bond Count | 17.0 |
| Logd | 2.729 |
| Compound Name | bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2S)-2-butan-2-yl-2-hydroxybutanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 726.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.273 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 726.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.082812647058828 |
| Inchi | InChI=1S/C34H46O17/c1-3-17(2)34(45,33(44)47-16-19-6-10-21(11-7-19)49-32-30(43)28(41)26(39)23(14-36)51-32)12-24(37)46-15-18-4-8-20(9-5-18)48-31-29(42)27(40)25(38)22(13-35)50-31/h4-11,17,22-23,25-32,35-36,38-43,45H,3,12-16H2,1-2H3/t17?,22-,23-,25-,26-,27+,28+,29-,30-,31-,32-,34+/m1/s1 |
| Smiles | CCC(C)[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Galeola Faberi (Plant) Rel Props:Source_db:cmaup_ingredients