[(2S,3S,4R,5R)-4-hydroxy-2-[(2S,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID: 6325729
Connections displayed (default: 10).
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| Topological Polar Surface Area | 293.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2S,3S,4R,5R)-4-hydroxy-2-[(2S,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-2,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Molecular Formula | C29H42O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKMLKCLGTDUWFA-UDKHIFBCSA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -1.742 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.644 |
| Compound Name | [(2S,3S,4R,5R)-4-hydroxy-2-[(2S,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-2,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.232 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 694.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.198443200000004 |
| Inchi | InChI=1S/C29H42O19/c1-41-15-6-13(34)16(42-2)5-12(15)3-4-20(36)45-27-23(38)18(9-31)47-29(27,11-33)48-21-7-14(35)26(19(10-32)43-21)46-28-25(40)24(39)22(37)17(8-30)44-28/h3-6,14,17-19,21-28,30-35,37-40H,7-11H2,1-2H3/b4-3+/t14-,17-,18-,19-,21+,22-,23-,24+,25-,26+,27+,28+,29+/m1/s1 |
| Smiles | COC1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@H]3C[C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Arillata (Plant) Rel Props:Source_db:cmaup_ingredients