(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5-methyl-2-propan-2-yl-2H-furan-5-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 5319388
Connections displayed (default: 10).
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| Topological Polar Surface Area | 188.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5-methyl-2-propan-2-yl-2H-furan-5-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C20H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWQYXIQFRVFREU-FHDQJVEBSA-N |
| Fcsp3 | 0.9 |
| Logs | -1.099 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.715 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5-methyl-2-propan-2-yl-2H-furan-5-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 466.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7392760000000005 |
| Inchi | InChI=1S/C20H34O12/c1-8(2)9-4-5-20(3,31-9)32-19-16(27)14(25)17(11(7-22)29-19)30-18-15(26)13(24)12(23)10(6-21)28-18/h4-5,8-19,21-27H,6-7H2,1-3H3/t9?,10-,11-,12-,13+,14-,15-,16-,17-,18+,19+,20?/m1/s1 |
| Smiles | CC(C)C1C=CC(O1)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Inoxia (Plant) Rel Props:Source_db:cmaup_ingredients