This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

PubChem CID: 101707481

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 422.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 80.0
Isotope Atom Count 0.0
Molecular Complexity 2050.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
Prediction Hob 0.0
Xlogp -1.3
Molecular Formula C52H62O28
Prediction Swissadme 0.0
Inchi Key NMFKPUBLPMLUGL-VTHCMVDQSA-N
Fcsp3 0.5
Logs -2.541
Rotatable Bond Count 25.0
Logd 0.282
Compound Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
Prediction Hob Swissadme 0.0
Exact Mass 1134.34
Formal Charge 0.0
Monoisotopic Mass 1134.34
Hydrogen Bond Acceptor Count 28.0
Molecular Weight 1135.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 2.0
Esol -4.549548000000002
Inchi InChI=1S/C52H62O28/c1-24(56)70-22-34-38(62)41(65)43(67)50(74-34)76-45-44(75-36(60)17-12-26-10-15-29(58)30(18-26)69-2)33(21-55)73-51(46(45)77-49-42(66)40(64)37(61)31(19-53)72-49)80-52(23-71-35(59)16-11-25-8-13-28(57)14-9-25)47(39(63)32(20-54)79-52)78-48(68)27-6-4-3-5-7-27/h3-18,31-34,37-47,49-51,53-55,57-58,61-67H,19-23H2,1-2H3/b16-11+,17-12+/t31-,32-,33-,34-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46-,47+,49+,50+,51-,52+/m1/s1
Smiles CC(=O)OC[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]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)CO)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 2.0

Back to Browse   Back to Home