[(2R,3R,4R,5S)-3-acetyloxy-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 10897619
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| Topological Polar Surface Area | 240.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4R,5S)-3-acetyloxy-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C29H36O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHWCYGFRVFZILX-XQUPJRSRSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -2.821 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.132 |
| Compound Name | [(2R,3R,4R,5S)-3-acetyloxy-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.195 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 656.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.645979739130437 |
| Inchi | InChI=1S/C29H36O17/c1-14(31)39-11-20-24(41-15(2)32)26(43-17(4)34)23(37)28(44-20)46-29(13-30)27(38)25(42-16(3)33)21(45-29)12-40-22(36)10-7-18-5-8-19(35)9-6-18/h5-10,20-21,23-28,30,35,37-38H,11-13H2,1-4H3/b10-7+/t20-,21-,23-,24-,25+,26-,27-,28-,29+/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)CO)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