[(2R,3S,4S,5R,6S)-6-(3,8-dihydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID: 73353542
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| Compound Synonyms | CHEMBL2398007 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-(3,8-dihydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Is Pains | True |
| Molecular Formula | C23H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTJITOQQRDULKR-UGPBBDQXSA-N |
| Fcsp3 | 0.3478260869565217 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-(3,8-dihydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.116 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 474.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 474.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3047680705882363 |
| Inchi | InChI=1S/C23H22O11/c1-8-3-11-16(13(26)4-8)20(29)17-12(18(11)27)5-10(25)6-14(17)33-23-22(31)21(30)19(28)15(34-23)7-32-9(2)24/h3-6,15,19,21-23,25-26,28,30-31H,7H2,1-2H3/t15-,19-,21+,22-,23-/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Plants (Plant) Rel Props:Source_db:cmaup_ingredients