(10R)-1,3,8,10-tetrahydroxy-6-(hydroxymethyl)-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one
PubChem CID: 90929867
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| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (10R)-1,3,8,10-tetrahydroxy-6-(hydroxymethyl)-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C21H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CJNNQZOWSNWYQZ-CRZBQJGTSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -5.013 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.208 |
| Compound Name | (10R)-1,3,8,10-tetrahydroxy-6-(hydroxymethyl)-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 450.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.729155200000001 |
| Inchi | InChI=1S/C21H22O11/c22-5-7-1-9-14(11(25)2-7)17(28)15-10(3-8(24)4-12(15)26)21(9,31)20-19(30)18(29)16(27)13(6-23)32-20/h1-4,13,16,18-20,22-27,29-31H,5-6H2/t13-,16-,18+,19-,20-,21-/m1/s1 |
| Smiles | C1=C(C=C(C2=C1[C@@](C3=C(C2=O)C(=CC(=C3)O)O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)CO |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients