(3S,4R,4aR)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-ethenyl-4a-hydroxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one
PubChem CID: 11330097
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 867.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (3S,4R,4aR)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-ethenyl-4a-hydroxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.6 |
| Molecular Formula | C22H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYUHUPOMKDFIMU-QRALHIJKSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -2.971 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.3 |
| Compound Name | (3S,4R,4aR)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-ethenyl-4a-hydroxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 536.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4361946000000014 |
| Inchi | InChI=1S/C22H32O15/c1-2-8-19(33-7-9-18(30)32-4-3-22(8,9)31)37-21-16(29)17(13(26)11(6-24)35-21)36-20-15(28)14(27)12(25)10(5-23)34-20/h2,7-8,10-17,19-21,23-29,31H,1,3-6H2/t8-,10+,11+,12+,13+,14-,15+,16+,17-,19-,20-,21-,22+/m0/s1 |
| Smiles | C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients