bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxybutanedioate
PubChem CID: 11600548
Connections displayed (default: 10).
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| Topological Polar Surface Area | 357.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 72.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxybutanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C49H62O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCCBFXCFLIEPOV-RVDSMONLSA-N |
| Fcsp3 | 0.5306122448979592 |
| Logs | -3.299 |
| Rotatable Bond Count | 24.0 |
| Logd | 1.215 |
| Compound Name | bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxybutanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1018.37 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1018.37 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1019.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.765174400000004 |
| Inchi | InChI=1S/C49H62O23/c1-25(2)18-49(48(63)66-23-28-10-15-30(16-11-28)68-46-43(61)40(58)37(55)32(21-51)70-46,72-47-44(62)41(59)38(56)33(71-47)24-65-34(52)17-12-26-6-4-3-5-7-26)19-35(53)64-22-27-8-13-29(14-9-27)67-45-42(60)39(57)36(54)31(20-50)69-45/h3-17,25,31-33,36-47,50-51,54-62H,18-24H2,1-2H3/b17-12+/t31-,32-,33-,36-,37-,38-,39+,40+,41+,42-,43-,44-,45-,46-,47+,49-/m1/s1 |
| Smiles | CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=CC=C6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients