(1R,5S,7R)-4,7-dimethyl-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol
PubChem CID: 23304981
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,5S,7R)-4,7-dimethyl-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Molecular Formula | C16H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPTRSKQQZMUJQM-SSGNWZIESA-N |
| Fcsp3 | 0.875 |
| Logs | -1.309 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.004 |
| Compound Name | (1R,5S,7R)-4,7-dimethyl-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 378.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.12258119999999956 |
| Inchi | InChI=1S/C16H26O10/c1-6-5-24-14(12-15(2,22)3-8(18)16(6,12)23)26-13-11(21)10(20)9(19)7(4-17)25-13/h5,7-14,17-23H,3-4H2,1-2H3/t7-,8+,9-,10-,11-,12?,13+,14-,15-,16?/m1/s1 |
| Smiles | CC1=CO[C@@H](C2C1([C@H](C[C@@]2(C)O)O)O)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lamium Amplexicaule (Plant) Rel Props:Source_db:cmaup_ingredients