[(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-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 101414919
Connections displayed (default: 10).
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| Topological Polar Surface Area | 340.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| 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-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C38H48O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQFZRMDCACACGU-VPWNXCHESA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.21 |
| Rotatable Bond Count | 19.0 |
| Logd | -0.355 |
| 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-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 856.264 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 856.264 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 856.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.6096360000000036 |
| Inchi | InChI=1S/C38H48O22/c1-52-22-11-18(3-7-20(22)42)5-9-27(44)54-15-26-29(46)32(49)33(50)36(56-26)60-38(34(51)30(47)24(13-39)59-38)17-55-37(16-41)35(31(48)25(14-40)58-37)57-28(45)10-6-19-4-8-21(43)23(12-19)53-2/h3-12,24-26,29-36,39-43,46-51H,13-17H2,1-2H3/b9-5+,10-6+/t24-,25-,26-,29-,30-,31-,32+,33-,34+,35+,36-,37-,38+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)CO)O)O)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