(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 162964814
Connections displayed (default: 10).
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| Topological Polar Surface Area | 241.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -5.3 |
| Molecular Formula | C21H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIGUSWFYYYSJLX-CEMHTAPLSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -0.796 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.563 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 524.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.6966735999999989 |
| Inchi | InChI=1S/C21H32O15/c22-1-6-10(24)13(27)15(29)20(33-6)32-4-5-3-31-19(9-8(5)12(26)18-17(9)35-18)36-21-16(30)14(28)11(25)7(2-23)34-21/h3,6-30H,1-2,4H2/t6-,7-,8+,9-,10-,11-,12+,13+,14+,15-,16-,17-,18+,19+,20-,21+/m1/s1 |
| Smiles | C1=C([C@H]2[C@H]([C@@H]3[C@H]([C@H]2O)O3)[C@@H](O1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Tamurana (Plant) Rel Props:Source_db:cmaup_ingredients