[(2R,3S,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylpropanoyloxy)-2-(2-methylpropanoyloxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(3-methylbutanoyloxy)oxan-3-yl] dodecanoate
PubChem CID: 162818305
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylpropanoyloxy)-2-(2-methylpropanoyloxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(3-methylbutanoyloxy)oxan-3-yl] dodecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C37H64O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEIUMLTXPUQWMC-GGDCTBGHSA-N |
| Fcsp3 | 0.8918918918918919 |
| Logs | -4.974 |
| Rotatable Bond Count | 27.0 |
| Logd | 3.551 |
| Compound Name | [(2R,3S,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylpropanoyloxy)-2-(2-methylpropanoyloxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(3-methylbutanoyloxy)oxan-3-yl] dodecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 748.425 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 748.425 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 748.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.714304800000001 |
| Inchi | InChI=1S/C37H64O15/c1-8-9-10-11-12-13-14-15-16-17-27(40)48-32-31(49-28(41)18-22(2)3)29(42)25(19-38)47-36(32)52-37(21-46-34(44)23(4)5)33(50-35(45)24(6)7)30(43)26(20-39)51-37/h22-26,29-33,36,38-39,42-43H,8-21H2,1-7H3/t25-,26-,29-,30-,31+,32+,33+,36-,37+/m1/s1 |
| Smiles | CCCCCCCCCCCC(=O)O[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C(C)C)COC(=O)C(C)C)CO)O)OC(=O)CC(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients