(2R,3S,4R,5R,6S)-2-[2,6-dihydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163079671
Connections displayed (default: 10).
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| Topological Polar Surface Area | 309.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[2,6-dihydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C40H42O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVDSSAYYLGUVSO-UDILDNGLSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.278 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.512 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[2,6-dihydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 810.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 810.237 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 810.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.193306496551727 |
| Inchi | InChI=1S/C40H42O18/c41-14-25-29(48)31(50)33(52)39(54-25)57-36-22(45)12-19(13-23(36)46)28-27-18(4-1-16-2-7-20(43)8-3-16)11-24(47)37(38(27)56-35(28)17-5-9-21(44)10-6-17)58-40-34(53)32(51)30(49)26(15-42)55-40/h1-13,25-26,28-35,39-53H,14-15H2/b4-1+/t25-,26-,28+,29-,30-,31+,32+,33-,34-,35-,39+,40+/m0/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C2=CC(=C(C3=C2[C@H]([C@@H](O3)C4=CC=C(C=C4)O)C5=CC(=C(C(=C5)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients