[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 101273957
Connections displayed (default: 10).
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| Topological Polar Surface Area | 310.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C41H44O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GICGEEUSWZRBTF-VUVPMPMNSA-N |
| Fcsp3 | 0.4146341463414634 |
| Logs | -3.893 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.659 |
| Compound Name | [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 856.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 856.243 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 856.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.601739845901644 |
| Inchi | InChI=1S/C41H44O20/c1-17-28(47)32(51)33(52)39(55-17)56-21-13-22(44)27-24(14-21)57-35(19-8-10-20(43)11-9-19)37(31(27)50)60-41-38(29(48)23(45)16-54-41)61-40-34(53)36(30(49)25(15-42)58-40)59-26(46)12-7-18-5-3-2-4-6-18/h2-14,17,23,25,28-30,32-34,36,38-45,47-49,51-53H,15-16H2,1H3/b12-7+/t17-,23+,25+,28-,29-,30+,32+,33+,34+,36-,38+,39-,40-,41-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)OC(=O)/C=C/C6=CC=CC=C6)O)C7=CC=C(C=C7)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oxytropis Myriophylla (Plant) Rel Props:Source_db:cmaup_ingredients