1-[(1S,3R,3aS,4S,6R,6aS)-6-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxyphenyl)-4-[4-(4-hydroxyphenyl)-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-1-yl]-4-(4-hydroxyphenyl)butan-2-one
PubChem CID: 162669510
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4788339 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 1-[(1S,3R,3aS,4S,6R,6aS)-6-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxyphenyl)-4-[4-(4-hydroxyphenyl)-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-1-yl]-4-(4-hydroxyphenyl)butan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C39H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XESZXCYBHRTMNV-RUDRNSIGSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.507 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.449 |
| Compound Name | 1-[(1S,3R,3aS,4S,6R,6aS)-6-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxyphenyl)-4-[4-(4-hydroxyphenyl)-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-1-yl]-4-(4-hydroxyphenyl)butan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 652.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.435588 |
| Inchi | InChI=1S/C39H40O9/c1-46-33-20-26(10-19-32(33)45)39-37-35(22-31(44)16-7-24-4-13-28(41)14-5-24)47-38(25-8-17-29(42)18-9-25)36(37)34(48-39)21-30(43)15-6-23-2-11-27(40)12-3-23/h2-5,8-14,17-20,34-42,45H,6-7,15-16,21-22H2,1H3/t34-,35-,36+,37+,38-,39-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]2[C@@H]3[C@@H](O[C@H]([C@@H]3[C@@H](O2)CC(=O)CCC4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CC(=O)CCC6=CC=C(C=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients