bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate
PubChem CID: 11593237
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 363.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C44H60O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPHDSQQCLBMKFW-SRWUKJQZSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.62 |
| Rotatable Bond Count | 24.0 |
| Logd | 0.483 |
| Compound Name | bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 972.347 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 972.347 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 972.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4738162352941204 |
| Inchi | InChI=1S/C44H60O24/c1-20(2)13-44(68-42-38(57)39(62-22(4)48)33(52)29(67-42)19-59-21(3)47,43(58)61-18-24-7-11-26(12-8-24)64-41-37(56)35(54)32(51)28(16-46)66-41)14-30(49)60-17-23-5-9-25(10-6-23)63-40-36(55)34(53)31(50)27(15-45)65-40/h5-12,20,27-29,31-42,45-46,50-57H,13-19H2,1-4H3/t27-,28-,29-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42+,44-/m1/s1 |
| Smiles | CC(C)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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gymnadenia Conopsea (Plant) Rel Props:Source_db:cmaup_ingredients