[(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-hydroxyphenyl)prop-2-enoate
PubChem CID: 101273955
Connections displayed (default: 10).
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| Topological Polar Surface Area | 351.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| 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-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C41H44O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIUHNGUYQSJPGC-XMWQFYGFSA-N |
| Fcsp3 | 0.4146341463414634 |
| Logs | -4.359 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.11 |
| 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-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 888.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 888.232 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 888.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.3443548984127025 |
| Inchi | InChI=1S/C41H44O22/c1-15-28(49)32(53)33(54)39(57-15)58-19-11-22(46)27-24(12-19)59-35(17-5-8-20(44)21(45)10-17)37(31(27)52)62-41-38(29(50)23(47)14-56-41)63-40-34(55)36(30(51)25(13-42)60-40)61-26(48)9-4-16-2-6-18(43)7-3-16/h2-12,15,23,25,28-30,32-34,36,38-47,49-51,53-55H,13-14H2,1H3/b9-4+/t15-,23+,25+,28-,29-,30+,32+,33+,34+,36-,38+,39-,40-,41-/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)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