4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol
PubChem CID: 5318947
Connections displayed (default: 10).
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C42H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSXNDESCRJSFBR-LCCNWPCHSA-N |
| Fcsp3 | 0.0952380952380952 |
| Logs | -2.824 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.597 |
| Compound Name | 4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 696.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.887497292307694 |
| Inchi | InChI=1S/C42H32O10/c43-26-7-3-21(4-8-26)1-2-22-13-33(49)39-35(14-22)51-41(23-5-9-27(44)10-6-23)37(39)25-17-34(50)40-36(18-25)52-42(31-12-11-28(45)20-32(31)48)38(40)24-15-29(46)19-30(47)16-24/h1-20,37-38,41-50H/b2-1+/t37-,38-,41+,42+/m0/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O)C5=CC(=C6[C@@H]([C@H](OC6=C5)C7=C(C=C(C=C7)O)O)C8=CC(=CC(=C8)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gnetum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients