Cinbalansan
PubChem CID: 44570800
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| Compound Synonyms | cinbalansan, 4-((1R,2S,3R,4S)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl)-1,2-dimethoxybenzene, 4-[(1R,2S,3R,4S)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene, CHEMBL516595 |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(1R,2S,3R,4S)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C22H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IOTXFXWARGNLEJ-DQEHQXCCSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -5.94 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.396 |
| Compound Name | Cinbalansan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.126702861538462 |
| Inchi | InChI=1S/C22H28O4/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14+,21-,22+ |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Endiandra Anthropophagorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all