1-(3-Methylsulfonyl-4-n-propoxy-5-benzyloxyphenyl)-4-(3,4,5-trimethoxyphenyl)butan-1,4diol
PubChem CID: 15078287
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| Compound Synonyms | SCHEMBL7666317, DWHUFBHXOAKONN-UHFFFAOYSA-N, 1-(3-Methylsulfonyl-4-n-propoxy-5-benzyloxyphenyl)-4-(3,4,5-trimethoxyphenyl)butan-1,4-diol, 1-(3-Methylsulfonyl-4-n-propoxy-5-benzyloxyphenyl)-4-(3,4,5-trimethoxyphenyl)butan-1,4diol |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3-methylsulfonyl-5-phenylmethoxy-4-propoxyphenyl)-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C30H38O9S |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWHUFBHXOAKONN-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.31 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.957 |
| Compound Name | 1-(3-Methylsulfonyl-4-n-propoxy-5-benzyloxyphenyl)-4-(3,4,5-trimethoxyphenyl)butan-1,4diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.224 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.224 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 574.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.335390400000001 |
| Inchi | InChI=1S/C30H38O9S/c1-6-14-38-30-27(39-19-20-10-8-7-9-11-20)17-22(18-28(30)40(5,33)34)24(32)13-12-23(31)21-15-25(35-2)29(37-4)26(16-21)36-3/h7-11,15-18,23-24,31-32H,6,12-14,19H2,1-5H3 |
| Smiles | CCCOC1=C(C=C(C=C1S(=O)(=O)C)C(CCC(C2=CC(=C(C(=C2)OC)OC)OC)O)O)OCC3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients