(2S,3R,4S,5S,6R)-2-[2,5-dihydroxy-4-[(2S,3S)-3-[(S)-hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101026890
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| Topological Polar Surface Area | 182.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2,5-dihydroxy-4-[(2S,3S)-3-[(S)-hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C22H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQUOPWKRCBOQAM-DLZDTBPYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.431 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.04 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[2,5-dihydroxy-4-[(2S,3S)-3-[(S)-hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.15471270909091 |
| Inchi | InChI=1S/C22H26O11/c1-30-19-13(20-21(33-20)14(25)9-5-3-2-4-6-9)10(24)7-11(16(19)27)31-22-18(29)17(28)15(26)12(8-23)32-22/h2-7,12,14-15,17-18,20-29H,8H2,1H3/t12-,14+,15-,17+,18-,20+,21+,22-/m1/s1 |
| Smiles | COC1=C(C(=CC(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)[C@H]3[C@@H](O3)[C@H](C4=CC=CC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients