[(2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[(S)-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 163191474
Connections displayed (default: 10).
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| Topological Polar Surface Area | 391.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[(S)-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C44H52O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUGAHUIFXWRTNA-IQLMWCANSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.709 |
| Rotatable Bond Count | 18.0 |
| Logd | 0.236 |
| Compound Name | [(2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[(S)-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 964.285 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 964.285 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 964.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.40801355294118 |
| Inchi | InChI=1S/C44H52O24/c1-18-31(54)33(56)35(58)42(62-18)66-38-37(60)41(61-13-12-21-4-9-24(48)27(51)16-21)67-40(39(38)64-29(52)10-5-19-2-7-22(46)25(49)14-19)44(68-43-36(59)34(57)32(55)28(17-45)63-43)65-30(53)11-6-20-3-8-23(47)26(50)15-20/h2-11,14-16,18,28,31-51,54-60H,12-13,17H2,1H3/b10-5+,11-6-/t18-,28-,31-,32-,33+,34+,35+,36-,37+,38+,39-,40-,41-,42-,43+,44+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)[C@@H](O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)OC(=O)/C=C\C5=CC(=C(C=C5)O)O)OCCC6=CC(=C(C=C6)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinacea Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients