[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate
PubChem CID: 10486650
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 516.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 96.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C61H76O35 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNJSWWOZTTVMBE-HSMVKCCNSA-N |
| Fcsp3 | 0.5573770491803278 |
| Logs | -2.314 |
| Rotatable Bond Count | 31.0 |
| Logd | 0.136 |
| Compound Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1368.42 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1368.42 |
| Hydrogen Bond Acceptor Count | 35.0 |
| Molecular Weight | 1369.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.9163628000000035 |
| Inchi | InChI=1S/C61H76O35/c1-26(66)83-24-39-51(85-27(2)67)52(91-57-47(77)45(75)42(72)35(20-62)86-57)49(79)59(89-39)92-53-50(90-41(71)17-13-29-11-15-32(69)34(19-29)82-4)38(23-65)88-60(54(53)93-58-48(78)46(76)43(73)36(21-63)87-58)96-61(25-84-40(70)16-12-28-10-14-31(68)33(18-28)81-3)55(44(74)37(22-64)95-61)94-56(80)30-8-6-5-7-9-30/h5-19,35-39,42-55,57-60,62-65,68-69,72-79H,20-25H2,1-4H3/b16-12+,17-13+/t35-,36-,37-,38-,39-,42-,43-,44-,45+,46+,47-,48-,49-,50-,51-,52-,53+,54-,55+,57+,58+,59+,60-,61+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)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)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)CO)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC(=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Amarella (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients