[(2R,3R,4S,5R)-2-[(2S,3S,4S,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 163194117
Connections displayed (default: 10).
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| Topological Polar Surface Area | 391.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| 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 | [(2R,3R,4S,5R)-2-[(2S,3S,4S,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C41H44O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFQWLDJQLTUOPM-VTFVVPIRSA-N |
| Fcsp3 | 0.4146341463414634 |
| Logs | -4.249 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.423 |
| Compound Name | [(2R,3R,4S,5R)-2-[(2S,3S,4S,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 920.222 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 920.222 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 920.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9332913384615447 |
| Inchi | InChI=1S/C41H44O24/c42-11-24-29(52)32(55)34(57)39(61-24)59-16-9-21(48)27-23(10-16)60-35(15-3-5-18(45)20(47)8-15)36(31(27)54)64-41-38(33(56)30(53)25(12-43)62-41)65-40-37(28(51)22(49)13-58-40)63-26(50)6-2-14-1-4-17(44)19(46)7-14/h1-10,22,24-25,28-30,32-34,37-49,51-53,55-57H,11-13H2/b6-2+/t22-,24-,25+,28+,29-,30-,32-,33+,34+,37-,38+,39+,40-,41+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@@H]5[C@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients