1-[(1S,3R,3aS,4S,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-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: 162675304
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| Compound Synonyms | CHEMBL4798273 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 1-[(1S,3R,3aS,4S,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-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 |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C40H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWFZTPGVAOKBNV-PHANLHFBSA-N |
| Fcsp3 | 0.35 |
| Rotatable Bond Count | 14.0 |
| Compound Name | 1-[(1S,3R,3aS,4S,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-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 | 682.278 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 682.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 682.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.522049199999999 |
| Inchi | InChI=1S/C40H42O10/c1-47-33-19-25(9-17-31(33)45)39-37-35(21-29(43)15-7-23-3-11-27(41)12-4-23)50-40(26-10-18-32(46)34(20-26)48-2)38(37)36(49-39)22-30(44)16-8-24-5-13-28(42)14-6-24/h3-6,9-14,17-20,35-42,45-46H,7-8,15-16,21-22H2,1-2H3/t35-,36-,37+,38+,39-,40-/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)OC)CC(=O)CCC6=CC=C(C=C6)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients