Rossicasin B
PubChem CID: 11697972
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| Compound Synonyms | Rossicasin B, (2R,3R,4S,5S,6R)-2-[(E)-3-(4-Hydroxyphenyl)prop-2-enoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-((E)-3-(4-hydroxyphenyl)prop-2-enoxy)-6-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxane-3,4,5-triol, 886465-83-4 |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C20H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCTDNVHNLSTJIK-PSARBORFSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.274 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.701 |
| Compound Name | Rossicasin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 444.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.7962104064516132 |
| Inchi | InChI=1S/C20H28O11/c21-11-5-3-10(4-6-11)2-1-7-28-20-18(27)16(25)15(24)13(31-20)9-30-19-17(26)14(23)12(22)8-29-19/h1-6,12-27H,7-9H2/b2-1+/t12-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/C=C/C3=CC=C(C=C3)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients