5-[(1R,2R)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenoxy]-1-hydroxy-propyl]-2-methoxy-phenol
PubChem CID: 73890953
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| Compound Synonyms | CHEMBL3105549, 5-[(1R,2R)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenoxy]-1-hydroxy-propyl]-2-methoxy-phenol |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 5-[(1R,2R)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-hydroxypropyl]-2-methoxyphenol |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C40H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XERBFZDXUVVXOL-NPIUFYBCSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.915 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.566 |
| Compound Name | 5-[(1R,2R)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenoxy]-1-hydroxy-propyl]-2-methoxy-phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 702.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.700676694117647 |
| Inchi | InChI=1S/C40H46O11/c1-21-22(2)40(28-11-15-33(35(19-28)46-7)50-24(4)38(43)26-9-13-31-36(17-26)48-20-47-31)51-39(21)27-10-14-32(34(18-27)45-6)49-23(3)37(42)25-8-12-30(44-5)29(41)16-25/h8-19,21-24,37-43H,20H2,1-7H3/t21-,22-,23-,24-,37+,38+,39+,40+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC(=C(C=C3)OC)O)O)OC)C4=CC(=C(C=C4)O[C@H](C)[C@@H](C5=CC6=C(C=C5)OCO6)O)OC)C |
| 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