(2S,3R,4S,5S,6R)-2-[4-[(1R,2S)-1,3-dihydroxy-2-[4-(3-hydroxybutyl)-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 132487906
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| Compound Synonyms | CHEMBL4216096 |
|---|---|
| Topological Polar Surface Area | 206.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[(1R,2S)-1,3-dihydroxy-2-[4-(3-hydroxybutyl)-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C29H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUJYNDDVYQGPMJ-UAHHJOGISA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -2.422 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.009 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-[(1R,2S)-1,3-dihydroxy-2-[4-(3-hydroxybutyl)-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 614.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.99958582790698 |
| Inchi | InChI=1S/C29H42O14/c1-14(32)6-7-15-8-17(37-2)27(18(9-15)38-3)41-21(12-30)23(33)16-10-19(39-4)28(20(11-16)40-5)43-29-26(36)25(35)24(34)22(13-31)42-29/h8-11,14,21-26,29-36H,6-7,12-13H2,1-5H3/t14?,21-,22+,23+,24+,25-,26+,29-/m0/s1 |
| Smiles | CC(CCC1=CC(=C(C(=C1)OC)O[C@@H](CO)[C@@H](C2=CC(=C(C(=C2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients