(2S,3R,4S,5S,6R)-2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162946675
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFLVGRGATGWONA-LNBCOLIQSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.843 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.583 |
| Compound Name | (2S,3R,4S,5S,6R)-2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.690728548387097 |
| Inchi | InChI=1S/C22H24O9/c1-28-14-8-11-4-3-10-7-12(24)5-6-13(10)16(11)21(29-2)20(14)31-22-19(27)18(26)17(25)15(9-23)30-22/h3-8,15,17-19,22-27H,9H2,1-2H3/t15-,17-,18+,19-,22+/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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