6-ethyl-1-methoxy-3-methyl-8-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
PubChem CID: 46905241
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| Compound Synonyms | CHEMBL1159600 |
|---|---|
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 6-ethyl-1-methoxy-3-methyl-8-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Is Pains | True |
| Molecular Formula | C28H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCTUZGOJUWWBCN-HZRCXWLISA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 9.0 |
| Compound Name | 6-ethyl-1-methoxy-3-methyl-8-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.22 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 514.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.843540200000002 |
| Inchi | InChI=1S/C28H34O9/c1-8-15-11-17-22(24(30)21-16(23(17)29)9-14(2)10-18(21)32-4)19(12-15)36-28-27(35-7)26(34-6)25(33-5)20(37-28)13-31-3/h9-12,20,25-28H,8,13H2,1-7H3/t20-,25-,26+,27-,28-/m1/s1 |
| Smiles | CCC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC)OC)OC)OC)C(=O)C4=C(C2=O)C=C(C=C4OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients