(2S,3R,4S,5S,6R)-2-[[(5R,6R,7R)-6-[3,5-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,4-dihydroxy-5,7-bis(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 145956870
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| Compound Synonyms | CHEMBL4159481 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 320.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Inchi Key | RPSBCIGBUJRBKT-IGHULCJCSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 58.0 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(5R,6R,7R)-6-[3,5-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,4-dihydroxy-5,7-bis(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 812.253 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 812.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(5R,6R,7R)-6-[3,5-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,4-dihydroxy-5,7-bis(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.045005696551726 |
| Inchi | InChI=1S/C40H44O18/c41-13-26-31(49)33(51)35(53)39(55-26)57-37-21(9-19(45)10-24(37)47)29-20(15-1-5-17(43)6-2-15)11-22-30(28(29)16-3-7-18(44)8-4-16)23(46)12-25(48)38(22)58-40-36(54)34(52)32(50)27(14-42)56-40/h1-10,12,20,26-29,31-36,39-54H,11,13-14H2/t20-,26+,27+,28-,29-,31+,32+,33-,34-,35+,36+,39-,40-/m0/s1 |
| Smiles | C1[C@H]([C@H]([C@@H](C2=C1C(=C(C=C2O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)C5=C(C(=CC(=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C7=CC=C(C=C7)O |
| Xlogp | 0.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C40H44O18 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients