[(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 11506072
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| Topological Polar Surface Area | 334.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Is Pains | True |
| Molecular Formula | C37H50O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IARYPFMPULQNLA-XSZXOMTASA-N |
| Fcsp3 | 0.5945945945945946 |
| Rotatable Bond Count | 16.0 |
| Compound Name | [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 830.284 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 830.284 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 830.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.632676648275866 |
| Inchi | InChI=1S/C37H50O21/c1-3-51-24(17-6-8-19(41)21(43)11-17)14-52-35-31(50)34(33(23(13-39)55-35)56-25(44)9-5-16-4-7-18(40)20(42)10-16)58-36-30(49)28(47)32(15(2)53-36)57-37-29(48)27(46)26(45)22(12-38)54-37/h4-11,15,22-24,26-43,45-50H,3,12-14H2,1-2H3/b9-5+/t15-,22+,23+,24?,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+,36-,37-/m0/s1 |
| Smiles | CCOC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients