7-(hydroxymethyl)-5-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 6325623
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 7-(hydroxymethyl)-5-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Molecular Formula | C17H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGWIKFJKKFUZBT-XMSKVFGSSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -0.367 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.491 |
| Compound Name | 7-(hydroxymethyl)-5-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 404.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.09011839999999938 |
| Inchi | InChI=1S/C17H24O11/c1-25-8-2-6(3-18)10-11(8)7(15(23)24)5-26-16(10)28-17-14(22)13(21)12(20)9(4-19)27-17/h2,5,8-14,16-22H,3-4H2,1H3,(H,23,24)/t8?,9-,10?,11?,12-,13+,14-,16?,17+/m1/s1 |
| Smiles | COC1C=C(C2C1C(=COC2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients