1-[2-[[4,6-Dihydroxy-7-(3-methylbutanoyl)-2-[[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl]-1-benzofuran-3-yl]methyl]-4,6-dihydroxy-1-benzofuran-5-yl]-3-methylbutan-1-one
PubChem CID: 102513811
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2-[[4,6-dihydroxy-7-(3-methylbutanoyl)-2-[[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl]-1-benzofuran-3-yl]methyl]-4,6-dihydroxy-1-benzofuran-5-yl]-3-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Molecular Formula | C39H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFKZRKBGOQCVFW-UHFFFAOYSA-N |
| Fcsp3 | 0.358974358974359 |
| Logs | -3.001 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.135 |
| Compound Name | 1-[2-[[4,6-Dihydroxy-7-(3-methylbutanoyl)-2-[[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl]-1-benzofuran-3-yl]methyl]-4,6-dihydroxy-1-benzofuran-5-yl]-3-methylbutan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 702.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.143103894117647 |
| Inchi | InChI=1S/C39H42O12/c1-16(2)7-24(41)34-28(45)13-23(40)20(37(34)48)12-31-21(33-27(44)14-29(46)36(39(33)51-31)26(43)9-18(5)6)10-19-11-22-32(50-19)15-30(47)35(38(22)49)25(42)8-17(3)4/h11,13-18,40,44-49H,7-10,12H2,1-6H3 |
| Smiles | CC(C)CC(=O)C1=C(C2=C(C=C1O)OC(=C2)CC3=C(OC4=C3C(=CC(=C4C(=O)CC(C)C)O)O)CC5=C(C(=C(C=C5O)O)C(=O)CC(C)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients