[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 101273958
Connections displayed (default: 10).
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| Topological Polar Surface Area | 360.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C42H46O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUBGYPFCYRNEME-XWNOVQPWSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.161 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.083 |
| Compound Name | [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 918.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 918.243 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 918.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.437664938461543 |
| Inchi | InChI=1S/C42H46O23/c1-15-29(50)33(54)34(55)40(59-15)60-18-11-22(47)28-25(12-18)61-36(17-5-7-19(44)21(46)10-17)38(32(28)53)64-42-39(30(51)23(48)14-58-42)65-41-35(56)37(31(52)26(13-43)62-41)63-27(49)8-4-16-3-6-20(45)24(9-16)57-2/h3-12,15,23,26,29-31,33-35,37,39-48,50-52,54-56H,13-14H2,1-2H3/b8-4+/t15-,23+,26+,29-,30-,31+,33+,34+,35+,37-,39+,40-,41-,42-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)C7=CC(=C(C=C7)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oxytropis Myriophylla (Plant) Rel Props:Source_db:cmaup_ingredients