[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(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-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
PubChem CID: 6326004
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| Topological Polar Surface Area | 495.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2250.0 |
| 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,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(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-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -3.5 |
| Molecular Formula | C56H70O32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVJSQSWVJVBUFC-YALROUSYSA-N |
| Fcsp3 | 0.5535714285714286 |
| Logs | -2.258 |
| Rotatable Bond Count | 26.0 |
| Logd | -0.243 |
| Compound Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(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-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1254.39 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1254.39 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1255.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8459564363636414 |
| Inchi | InChI=1S/C56H70O32/c1-76-29-17-25(9-14-28(29)63)11-16-36(65)82-47-34(22-61)81-55(88-56(23-77-35(64)15-10-24-7-12-27(62)13-8-24)50(39(68)32(20-59)87-56)86-51(75)26-5-3-2-4-6-26)49(85-53-44(73)41(70)38(67)31(19-58)79-53)48(47)84-54-45(74)42(71)46(33(21-60)80-54)83-52-43(72)40(69)37(66)30(18-57)78-52/h2-17,30-34,37-50,52-55,57-63,66-74H,18-23H2,1H3/b15-10+,16-11+/t30-,31-,32-,33-,34-,37-,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48+,49-,50+,52+,53+,54-,55-,56+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([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)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@]6([C@H]([C@@H]([C@H](O6)CO)O)OC(=O)C7=CC=CC=C7)COC(=O)/C=C/C8=CC=C(C=C8)O)CO)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Source_db:cmaup_ingredients