[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate
PubChem CID: 11972368
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| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C23H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNTRKVVINRSNHR-KMKSAYRKSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -4.303 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.388 |
| Compound Name | [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 476.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4352672705882363 |
| Inchi | InChI=1S/C23H24O11/c1-8(25)33-7-14-19(29)21(31)22(32)23(34-14)16-10-4-9(6-24)5-13(28)15(10)20(30)18-12(27)3-2-11(26)17(16)18/h2-5,14,16,19,21-24,26-29,31-32H,6-7H2,1H3/t14-,16-,19-,21+,22-,23+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)[C@@H]2C3=C(C(=CC(=C3)CO)O)C(=O)C4=C(C=CC(=C24)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Marlothii (Plant) Rel Props:Source_db:cmaup_ingredients