[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-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: 6325228
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| Topological Polar Surface Area | 428.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 83.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-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 | -0.8 |
| Molecular Formula | C54H64O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGJBMNCSTDSGAG-GJUHMPNTSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.444 |
| Rotatable Bond Count | 27.0 |
| Logd | 1.258 |
| Compound Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-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 | 1176.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1176.35 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1177.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.037559327710846 |
| Inchi | InChI=1S/C54H64O29/c1-25(57)72-22-35-40(64)43(67)45(69)52(76-35)79-47-46(78-38(62)18-13-28-11-16-31(60)32(19-28)71-3)36(23-73-26(2)58)77-53(48(47)80-51-44(68)42(66)39(63)33(20-55)75-51)83-54(24-74-37(61)17-12-27-9-14-30(59)15-10-27)49(41(65)34(21-56)82-54)81-50(70)29-7-5-4-6-8-29/h4-19,33-36,39-49,51-53,55-56,59-60,63-69H,20-24H2,1-3H3/b17-12+,18-13+/t33-,34-,35-,36-,39-,40-,41-,42+,43+,44-,45-,46-,47+,48-,49+,51+,52+,53-,54+/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)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients