(2R,3R,4S,5S,6R)-2-(7-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162931425
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-(7-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C21H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WMZBYVNQADXHMK-RQXATKFSSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.438 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.01 |
| Compound Name | (2R,3R,4S,5S,6R)-2-(7-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4550151793103447 |
| Inchi | InChI=1S/C21H22O8/c1-27-15-8-13(28-21-20(26)19(25)18(24)16(9-22)29-21)7-11-3-2-10-6-12(23)4-5-14(10)17(11)15/h2-8,16,18-26H,9H2,1H3/t16-,18-,19+,20-,21+/m1/s1 |
| Smiles | COC1=C2C(=CC(=C1)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=CC4=C2C=CC(=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients