11-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradecanoic acid
PubChem CID: 22524429
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| Topological Polar Surface Area | 334.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | 11-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradecanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C38H68O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHTNNAYGCYRBHL-AWKHDDLLSA-N |
| Fcsp3 | 0.9736842105263158 |
| Logs | -2.548 |
| Rotatable Bond Count | 21.0 |
| Logd | -0.051 |
| Compound Name | 11-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 860.425 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 860.425 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 860.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.128634200000006 |
| Inchi | InChI=1S/C38H68O21/c1-5-11-20(13-10-8-6-7-9-12-19(39)14-22(40)41)56-38-34(59-37-31(50)27(46)24(43)17(3)54-37)28(47)25(44)21(57-38)15-52-35-32(51)29(48)33(18(4)55-35)58-36-30(49)26(45)23(42)16(2)53-36/h16-21,23-39,42-51H,5-15H2,1-4H3,(H,40,41)/t16-,17-,18-,19?,20?,21-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36+,37+,38-/m1/s1 |
| Smiles | CCCC(CCCCCCCC(CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)C)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O)O)O)O)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients