[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(hydroxymethyl)-5-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
PubChem CID: 162935875
Connections displayed (default: 10).
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(hydroxymethyl)-5-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C22H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXTUVTYSUZIVCU-OUUKCGNVSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.801 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.951 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(hydroxymethyl)-5-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 466.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.50151270909091 |
| Inchi | InChI=1S/C22H26O11/c1-29-13-5-11(9-23)6-14(8-13)32-22-20(27)19(26)18(25)17(33-22)10-31-21(28)12-3-4-15(24)16(7-12)30-2/h3-8,17-20,22-27H,9-10H2,1-2H3/t17-,18-,19+,20-,22-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C=C3)O)OC)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scopolia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients