4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
PubChem CID: 5319807
Connections displayed (default: 10).
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| Topological Polar Surface Area | 233.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C33H44O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEQSYBHDHIPRKS-RUTNLTKFSA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -3.049 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.59 |
| Compound Name | 4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.263 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 696.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.255958289795921 |
| Inchi | InChI=1S/C33H44O16/c1-42-19-6-4-15(10-21(19)43-2)8-17-13-45-31(41)18(17)9-16-5-7-20(22(11-16)44-3)47-33-30(40)28(38)26(36)24(49-33)14-46-32-29(39)27(37)25(35)23(12-34)48-32/h4-7,10-11,17-18,23-30,32-40H,8-9,12-14H2,1-3H3/t17?,18?,23-,24-,25-,26-,27+,28+,29-,30-,32-,33-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients