(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,5S,6R,10S)-2-(hydroxymethyl)-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-5-yl]oxy]oxane-3,4,5-triol
PubChem CID: 6325882
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 | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,5S,6R,10S)-2-(hydroxymethyl)-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-5-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -4.8 |
| Molecular Formula | C21H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLYKKFLQWHNOKY-PLWIOKFYSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -1.129 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.779 |
| Compound Name | (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,5S,6R,10S)-2-(hydroxymethyl)-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-5-yl]oxy]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 | 0.4005735999999989 |
| Inchi | InChI=1S/C21H32O15/c22-3-7-10(25)12(27)14(29)19(32-7)34-16-6-1-2-31-18(9(6)21(5-24)17(16)36-21)35-20-15(30)13(28)11(26)8(4-23)33-20/h1-2,6-20,22-30H,3-5H2/t6-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16+,17?,18+,19+,20+,21?/m1/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C3C2(O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O[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 Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients