[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-[[(2R,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 101414918
Connections displayed (default: 10).
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| Topological Polar Surface Area | 331.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-[[(2R,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C37H46O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBXOUDAZUBZWQI-RGCWGETQSA-N |
| Fcsp3 | 0.5135135135135135 |
| Logs | -2.185 |
| Rotatable Bond Count | 18.0 |
| Logd | -0.397 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-[[(2R,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 826.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 826.253 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 826.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.5134782482758657 |
| Inchi | InChI=1S/C37H46O21/c1-51-22-12-19(4-9-21(22)42)6-11-27(44)55-34-30(47)24(14-39)56-36(34,16-40)53-17-37(33(50)29(46)23(13-38)57-37)58-35-32(49)31(48)28(45)25(54-35)15-52-26(43)10-5-18-2-7-20(41)8-3-18/h2-12,23-25,28-35,38-42,45-50H,13-17H2,1H3/b10-5+,11-6+/t23-,24-,25-,28-,29-,30-,31+,32-,33+,34+,35-,36-,37+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)OC[C@@]3([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)CO)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients