9-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
PubChem CID: 70697716
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| Compound Synonyms | Q27104967 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 9-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Is Pains | False |
| Molecular Formula | C21H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGEGARJXBCPKLR-OLDVFUJYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 9-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 422.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 422.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8684326666666666 |
| Inchi | InChI=1S/C21H26O9/c1-4-11-14(23)15(24)16(25)20(27-11)30-19-17-9(5-6-13(22)29-17)7-10-8-12(21(2,3)26)28-18(10)19/h5-7,11-12,14-16,20,23-26H,4,8H2,1-3H3/t11-,12?,14-,15+,16-,20+/m1/s1 |
| Smiles | CC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C3C(=CC4=C2OC(C4)C(C)(C)O)C=CC(=O)O3)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citropsis Articulata (Plant) Rel Props:Source_db:cmaup_ingredients