[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-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-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 101273959
Connections displayed (default: 10).
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| Topological Polar Surface Area | 371.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-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-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C42H46O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGJYYRZIGBGWFR-SMQKCCOFSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.804 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.041 |
| Compound Name | [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-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-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)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 | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.418764938461543 |
| Inchi | InChI=1S/C42H46O23/c1-15-28(50)32(54)34(56)40(58-15)59-19-11-22(48)27-23(12-19)60-36(17-5-8-20(46)21(47)10-17)38(31(27)53)64-42-39(33(55)29(51)24(13-43)62-42)65-41-35(57)37(30(52)25(14-44)61-41)63-26(49)9-4-16-2-6-18(45)7-3-16/h2-12,15,24-25,28-30,32-35,37,39-48,50-52,54-57H,13-14H2,1H3/b9-4+/t15-,24+,25+,28-,29+,30+,32+,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]([C@H](O4)CO)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)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