Divaricataester C
PubChem CID: 101866716
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| Compound Synonyms | Divaricataester C, 5-Benzofuranpropanoic acid, 6-(beta-D-glucopyranosyloxy)-7-methoxy-, ethyl ester, 1049708-17-9, ethyl 3-(7-methoxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1-benzofuran-5-yl)propanoate, ethyl 3-[7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | ethyl 3-[7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C20H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBZOSIMGQSCTJQ-CTXHMNPMSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.768 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.22 |
| Compound Name | Divaricataester C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 426.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4834916000000002 |
| Inchi | InChI=1S/C20H26O10/c1-3-27-13(22)5-4-10-8-11-6-7-28-17(11)19(26-2)18(10)30-20-16(25)15(24)14(23)12(9-21)29-20/h6-8,12,14-16,20-21,23-25H,3-5,9H2,1-2H3/t12-,14-,15+,16-,20+/m1/s1 |
| Smiles | CCOC(=O)CCC1=C(C(=C2C(=C1)C=CO2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients