(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 54585388
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| Compound Synonyms | CHEMBL1774774 |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C30H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQPKKOQWBSSHEF-JKJJEPENSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.908 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.354 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 626.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.440760581818183 |
| Inchi | InChI=1S/C30H42O14/c31-13-23-24(37)25(38)26(39)30(43-23)44-28-22(36)14-41-29(27(28)40)42-17(8-5-16-7-10-19(33)21(35)12-16)4-2-1-3-15-6-9-18(32)20(34)11-15/h6-7,9-12,17,22-40H,1-5,8,13-14H2/t17-,22-,23-,24-,25+,26-,27-,28+,29+,30+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H](CCCCC2=CC(=C(C=C2)O)O)CCC3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Firma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all