(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(1S,2S,3S,5S)-5-[4-[(1R,2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-1,2-dimethyl-4,6-dioxabicyclo[3.1.0]hexan-3-yl]-2-methoxy-phenoxy]propan-1-ol
PubChem CID: 76310202
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| Compound Synonyms | CHEMBL3105547, (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(1S,2S,3S,5S)-5-[4-[(1R,2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-1,2-dimethyl-4,6-dioxabicyclo[3.1.0]hexan-3-yl]-2-methoxy-phenoxy]propan-1-ol |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(1S,3S,4S,5S)-1-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-2-methoxyphenoxy]propan-1-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C42H50O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEWILSUPZXAHPJ-YZUAVVKRSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -5.948 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.658 |
| Compound Name | (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(1S,2S,3S,5S)-5-[4-[(1R,2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-1,2-dimethyl-4,6-dioxabicyclo[3.1.0]hexan-3-yl]-2-methoxy-phenoxy]propan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 746.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 746.33 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 746.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.41625888888889 |
| Inchi | InChI=1S/C42H50O12/c1-23-40(28-13-17-32(36(21-28)49-9)51-24(2)38(43)26-11-15-30(45-5)34(19-26)47-7)53-42(41(23,4)54-42)29-14-18-33(37(22-29)50-10)52-25(3)39(44)27-12-16-31(46-6)35(20-27)48-8/h11-25,38-40,43-44H,1-10H3/t23-,24+,25+,38-,39-,40-,41-,42-/m0/s1 |
| Smiles | C[C@H]1[C@H](O[C@@]2([C@]1(O2)C)C3=CC(=C(C=C3)O[C@H](C)[C@@H](C4=CC(=C(C=C4)OC)OC)O)OC)C5=CC(=C(C=C5)O[C@H](C)[C@@H](C6=CC(=C(C=C6)OC)OC)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all