1-[(1S,3R,3aS,4S,6R,6aS)-3,6-bis(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: 162675064
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| Compound Synonyms | CHEMBL4796673 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 893.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 1-[(1S,3R,3aS,4S,6R,6aS)-3,6-bis(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 | 4.9 |
| Molecular Formula | C38H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARSXEHAHQNCXNI-MXAQTWTRSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.598 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.561 |
| Compound Name | 1-[(1S,3R,3aS,4S,6R,6aS)-3,6-bis(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 | 622.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 622.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.350413756521741 |
| Inchi | InChI=1S/C38H38O8/c39-27-11-1-23(2-12-27)5-15-31(43)21-33-35-36(38(45-33)26-9-19-30(42)20-10-26)34(46-37(35)25-7-17-29(41)18-8-25)22-32(44)16-6-24-3-13-28(40)14-4-24/h1-4,7-14,17-20,33-42H,5-6,15-16,21-22H2/t33-,34-,35+,36+,37-,38-/m0/s1 |
| Smiles | C1=CC(=CC=C1CCC(=O)C[C@H]2[C@@H]3[C@@H]([C@@H](O[C@H]3C4=CC=C(C=C4)O)CC(=O)CCC5=CC=C(C=C5)O)[C@@H](O2)C6=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