[(2R,3S,4S,5S)-3-acetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 21592298
Connections displayed (default: 10).
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| Topological Polar Surface Area | 246.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4S,5S)-3-acetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C31H38O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOUZJMBDRBNYLJ-KFTUZQHUSA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -3.053 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.779 |
| Compound Name | [(2R,3S,4S,5S)-3-acetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 698.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.206 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 698.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7812996448979614 |
| Inchi | InChI=1S/C31H38O18/c1-15(32)41-12-22-26(44-17(3)34)28(46-19(5)36)25(39)30(47-22)49-31(14-43-16(2)33)29(40)27(45-18(4)35)23(48-31)13-42-24(38)11-8-20-6-9-21(37)10-7-20/h6-11,22-23,25-30,37,39-40H,12-14H2,1-5H3/b11-8+/t22-,23-,25-,26-,27-,28-,29+,30-,31+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)OC(=O)C)O)COC(=O)C)O)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients