[(2S,3S,5R)-4-(acetoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetoxy-6-(acetoxymethyl)-4-hydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-4-[(E)-3-phenylprop-2-enoyl]oxy-tetrahydrofuran-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID: 6476125
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| Compound Synonyms | [(2S,3S,5R)-4-(acetoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetoxy-6-(acetoxymethyl)-4-hydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-4-[(E)-3-phenylprop-2-enoyl]oxy-tetrahydrofuran-2-yl]methyl (E)-3-phenylprop-2-enoate |
|---|---|
| Topological Polar Surface Area | 226.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,3S,5R)-4-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C38H42O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWKPDQKMMAXXTQ-CFUVFVSPSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.611 |
| Rotatable Bond Count | 21.0 |
| Logd | 1.806 |
| Compound Name | [(2S,3S,5R)-4-(acetoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetoxy-6-(acetoxymethyl)-4-hydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-4-[(E)-3-phenylprop-2-enoyl]oxy-tetrahydrofuran-2-yl]methyl (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.242 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 770.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.704423945454548 |
| Inchi | InChI=1S/C38H42O17/c1-22(39)47-19-28-33(50-24(3)41)32(45)34(51-25(4)42)36(52-28)54-37-38(21-49-23(2)40,55-31(44)18-16-27-13-9-6-10-14-27)35(46)29(53-37)20-48-30(43)17-15-26-11-7-5-8-12-26/h5-18,28-29,32-37,45-46H,19-21H2,1-4H3/b17-15+,18-16+/t28-,29+,32+,33-,34-,35+,36-,37-,38?/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2C([C@H]([C@@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)(COC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients