(2S,3R)-1-[4-[(1R,2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-4-[4-[(1R,2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-2,3-dimethyl-butane-1,4-dione
PubChem CID: 76321153
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| Compound Synonyms | CHEMBL3105546, (2S,3R)-1-[4-[(1R,2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-4-[4-[(1R,2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-2,3-dimethyl-butane-1,4-dione |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3R)-1-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-4-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-2,3-dimethylbutane-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C41H46O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APNXRQITXDDCJC-AAKSZLAOSA-N |
| Fcsp3 | 0.3658536585365853 |
| Logs | -5.221 |
| Rotatable Bond Count | 17.0 |
| Logd | 3.627 |
| Compound Name | (2S,3R)-1-[4-[(1R,2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-4-[4-[(1R,2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-2,3-dimethyl-butane-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 730.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 730.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 730.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.483797739622644 |
| Inchi | InChI=1S/C41H46O12/c1-22(38(42)26-11-15-32(35(17-26)48-7)52-24(3)40(44)28-9-13-30(46-5)34(19-28)47-6)23(2)39(43)27-12-16-33(36(18-27)49-8)53-25(4)41(45)29-10-14-31-37(20-29)51-21-50-31/h9-20,22-25,40-41,44-45H,21H2,1-8H3/t22-,23+,24-,25-,40+,41+/m1/s1 |
| Smiles | C[C@@H]([C@@H](C)C(=O)C1=CC(=C(C=C1)O[C@H](C)[C@@H](C2=CC(=C(C=C2)OC)OC)O)OC)C(=O)C3=CC(=C(C=C3)O[C@H](C)[C@@H](C4=CC5=C(C=C4)OCO5)O)OC |
| Nring | 5.0 |
| 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