(2S,3R,4S,5S,6R)-2-[2-[(1R,2S,3R,4S)-2-[3,5-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-bis(4-hydroxyphenyl)cyclobutyl]-4,6-dihydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 145954670
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| Compound Synonyms | CHEMBL4170098 |
|---|---|
| Topological Polar Surface Area | 320.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-[(1R,2S,3R,4S)-2-[3,5-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-bis(4-hydroxyphenyl)cyclobutyl]-4,6-dihydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C40H44O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASMVNRSVTWRPRB-WECZLNSMSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.265 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.788 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[2-[(1R,2S,3R,4S)-2-[3,5-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-bis(4-hydroxyphenyl)cyclobutyl]-4,6-dihydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 812.253 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 812.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.865605696551727 |
| Inchi | InChI=1S/C40H44O18/c41-13-25-31(49)33(51)35(53)39(55-25)57-37-21(9-19(45)11-23(37)47)29-27(15-1-5-17(43)6-2-15)28(16-3-7-18(44)8-4-16)30(29)22-10-20(46)12-24(48)38(22)58-40-36(54)34(52)32(50)26(14-42)56-40/h1-12,25-36,39-54H,13-14H2/t25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,39+,40+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@@H]([C@H]([C@H]2C3=C(C(=CC(=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients