(E)-3-[3-[(2S)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal
PubChem CID: 163193650
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (E)-3-[3-[(2S)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C26H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYFFPFLWKUHNRZ-ZANRTBCKSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.529 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.455 |
| Compound Name | (E)-3-[3-[(2S)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.934092200000001 |
| Inchi | InChI=1S/C26H32O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-7,9-11,16,21-24,26,28-33H,8,12-13H2,1-2H3/b4-3+/t16-,21-,22-,23+,24-,26+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H](CC3=CC(=C(C=C3)O)OC)CO)/C=C/C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Kirinense (Plant) Rel Props:Source_db:cmaup_ingredients