Tricolorin C
PubChem CID: 10819886
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| Compound Synonyms | tricolorin C, ((2S,3S,4R,5R,6S)-2-methyl-5-((2S)-2-methylbutanoyl)oxy-6-(((1S,3R,4S,5R,6R,8R,10S,22S,23R,24R,26R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo(20.3.1.03,8)hexacosan-26-yl)oxy)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (2R,3R)-3-hydroxy-2-methylbutanoate, [(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23R,24R,26R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate, CHEMBL505541 |
|---|---|
| Topological Polar Surface Area | 315.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 72.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23R,24R,26R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C50H86O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEAFVOWMUGCJPB-GLDZGXLHSA-N |
| Fcsp3 | 0.94 |
| Logs | -4.086 |
| Rotatable Bond Count | 17.0 |
| Logd | 2.566 |
| Compound Name | Tricolorin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1038.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1038.56 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1039.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.637039200000002 |
| Inchi | InChI=1S/C50H86O22/c1-9-11-17-20-30-21-18-15-13-12-14-16-19-22-32(53)67-40-35(56)31(23-51)66-50(70-41-37(58)34(55)28(7)63-48(41)65-30)43(40)72-49-44(69-45(60)24(3)10-2)42(71-47-38(59)36(57)33(54)27(6)62-47)39(29(8)64-49)68-46(61)25(4)26(5)52/h24-31,33-44,47-52,54-59H,9-23H2,1-8H3/t24-,25+,26+,27-,28+,29-,30-,31+,33-,34-,35+,36+,37-,38+,39-,40-,41+,42+,43+,44+,47-,48-,49-,50-/m0/s1 |
| Smiles | CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)OC(=O)[C@H](C)[C@@H](C)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)[C@@H](C)CC)O[C@@H]5[C@H]([C@H]([C@H](O[C@H]5O1)C)O)O)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients