[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] benzoate
PubChem CID: 6325175
Connections displayed (default: 10).
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| Topological Polar Surface Area | 510.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 93.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C59H74O34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJUQUQXYMHFCLS-XWKGHZHVSA-N |
| Fcsp3 | 0.559322033898305 |
| Logs | -2.706 |
| Rotatable Bond Count | 29.0 |
| Logd | 3.345 |
| Compound Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1326.41 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1326.41 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1327.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.433109206451616 |
| Inchi | InChI=1S/C59H74O34/c1-25(64)83-50-42(71)36(22-82-55-46(75)44(73)40(69)33(19-60)84-55)86-57(48(50)77)89-51-49(88-39(68)16-12-27-10-14-30(66)32(18-27)80-3)37(23-81-38(67)15-11-26-9-13-29(65)31(17-26)79-2)87-58(52(51)90-56-47(76)45(74)41(70)34(20-61)85-56)93-59(24-63)53(43(72)35(21-62)92-59)91-54(78)28-7-5-4-6-8-28/h4-18,33-37,40-53,55-58,60-63,65-66,69-77H,19-24H2,1-3H3/b15-11+,16-12+/t33-,34-,35-,36-,37-,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-,50+,51+,52-,53+,55-,56+,57-,58-,59+/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)CO)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Fallax (Plant) Rel Props:Source_db:cmaup_ingredients