bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate
PubChem CID: 11693717
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-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C49H62O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEGAFEYNHDLHCA-IKJIXKLRSA-N |
| Fcsp3 | 0.5306122448979592 |
| Logs | -3.168 |
| Rotatable Bond Count | 24.0 |
| Logd | 1.067 |
| Compound Name | bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate |
| 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)65-24-28-10-15-30(16-11-28)67-46-42(61)39(58)37(56)32(21-51)69-46,72-47-43(62)40(59)44(33(22-52)70-47)71-34(53)17-12-26-6-4-3-5-7-26)19-35(54)64-23-27-8-13-29(14-9-27)66-45-41(60)38(57)36(55)31(20-50)68-45/h3-17,25,31-33,36-47,50-52,55-62H,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)CO)OC(=O)/C=C/C6=CC=CC=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients