(3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxyoctanoic acid
PubChem CID: 10576948
Connections displayed (default: 10).
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| Topological Polar Surface Area | 203.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxyoctanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C22H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCVSDYZWDASYAF-QQALGYCNSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.632 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.562 |
| Compound Name | (3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxyoctanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.654501435294119 |
| Inchi | InChI=1S/C22H32O12/c1-3-4-5-14(10(2)6-16(25)26)33-22-20(30)19(29)18(28)15(34-22)9-32-21(31)11-7-12(23)17(27)13(24)8-11/h7-8,10,14-15,18-20,22-24,27-30H,3-6,9H2,1-2H3,(H,25,26)/t10-,14-,15+,18+,19-,20+,22+/m0/s1 |
| Smiles | CCCC[C@@H]([C@@H](C)CC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liriope Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Strictum (Plant) Rel Props:Source_db:cmaup_ingredients