[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 10724685
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| Compound Synonyms | SCHEMBL14798647 |
|---|---|
| Topological Polar Surface Area | 310.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 72.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C51H50O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEQORUCQVCNBHD-KUMDLGEHSA-N |
| Fcsp3 | 0.2745098039215686 |
| Logs | -3.494 |
| Rotatable Bond Count | 24.0 |
| Logd | 2.467 |
| Compound Name | [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 998.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 998.284 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 998.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -7.35469466666667 |
| Inchi | InChI=1S/C51H50O21/c1-29(52)68-48-45(61)39(26-65-42(58)23-13-33-9-20-37(56)38(25-33)64-2)69-50(47(48)63)72-51(28-67-43(59)22-11-31-5-16-35(54)17-6-31)49(70-44(60)24-12-32-7-18-36(55)19-8-32)46(62)40(71-51)27-66-41(57)21-10-30-3-14-34(53)15-4-30/h3-25,39-40,45-50,53-56,61-63H,26-28H2,1-2H3/b21-10+,22-11+,23-13+,24-12+/t39-,40-,45-,46-,47-,48+,49+,50-,51+/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)COC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Persicaria Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients