(3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one
PubChem CID: 163021810
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| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one |
| Prediction Hob | 0.0 |
| Xlogp | -4.4 |
| Molecular Formula | C22H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCQNSLDXQNOXIR-GSDACHEASA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -2.325 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.877 |
| Compound Name | (3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]oxy-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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.13380539999999863 |
| Inchi | InChI=1S/C22H32O15/c1-2-9-19(34-6-10-18(29)33-4-3-21(9,10)30)36-20-16(27)15(26)13(24)12(35-20)7-32-8-22(31)17(28)14(25)11(5-23)37-22/h2,6,9,11-17,19-20,23-28,30-31H,1,3-5,7-8H2/t9-,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)COC[C@@]4([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients