bis[[(2R,3S,4S,5R,6S)-6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID: 132566157
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| Compound Synonyms | CHEMBL3975994 |
|---|---|
| Topological Polar Surface Area | 332.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | bis[[(2R,3S,4S,5R,6S)-6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C42H44O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KILTUIPEQSCVKN-FZCYMZGGSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.834 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.767 |
| Compound Name | bis[[(2R,3S,4S,5R,6S)-6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 868.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 868.243 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 868.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.853574412903229 |
| Inchi | InChI=1S/C42H44O20/c43-19-5-1-17(2-6-19)29-31(39(55)57-15-27-33(49)35(51)37(53)41(61-27)59-25-11-21(45)9-22(46)12-25)30(18-3-7-20(44)8-4-18)32(29)40(56)58-16-28-34(50)36(52)38(54)42(62-28)60-26-13-23(47)10-24(48)14-26/h1-14,27-38,41-54H,15-16H2/t27-,28-,29?,30?,31?,32?,33-,34-,35+,36+,37-,38-,41-,42-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2C(C(C2C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=CC(=CC(=C4)O)O)O)O)O)C5=CC=C(C=C5)O)C(=O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)OC7=CC(=CC(=C7)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tadehagi Triquetrum (Plant) Rel Props:Source_db:cmaup_ingredients