(2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]butanoic acid
PubChem CID: 162929193
Connections displayed (default: 10).
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]butanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C27H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEHMWXMWKACUGG-FTKLNDHLSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -2.763 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.529 |
| Compound Name | (2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]butanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 552.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.265644907692309 |
| Inchi | InChI=1S/C27H36O12/c1-35-18-6-4-14(10-20(18)36-2)8-16(12-28)17(26(33)34)9-15-5-7-19(21(11-15)37-3)38-27-25(32)24(31)23(30)22(13-29)39-27/h4-7,10-11,16-17,22-25,27-32H,8-9,12-13H2,1-3H3,(H,33,34)/t16-,17-,22-,23+,24+,25-,27-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H](CO)[C@@H](CC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)OC)C(=O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Ostruthium (Plant) Rel Props:Source_db:cmaup_ingredients