I(2)-D-Glucopyranose, 6-O-[2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-I(2)-D-glucopyranosyl]-, 1,2-bis[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate]
PubChem CID: 101378225
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| Compound Synonyms | DTXSID101099120, 155380-01-1, I(2)-D-Glucopyranose, 6-O-[2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-I(2)-D-glucopyranosyl]-, 1,2-bis[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate] |
|---|---|
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C45H52O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVHNDGOZMSAQDC-PKCRMPFFSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.433 |
| Rotatable Bond Count | 22.0 |
| Logd | 1.508 |
| Compound Name | I(2)-D-Glucopyranose, 6-O-[2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-I(2)-D-glucopyranosyl]-, 1,2-bis[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 960.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 960.29 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 960.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.801387952941179 |
| Inchi | InChI=1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H,19-20H2,1-6H3/b10-7+,11-8+,12-9+/t30-,31-,38-,39-,40+,41+,42-,43-,44-,45+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)OC(=O)/C=C/C5=CC(=C(C(=C5)OC)O)OC)O)O)CO)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Waltheria Americana (Plant) Rel Props:Source_db:cmaup_ingredients