5,12-Dibromo-schizandrin
PubChem CID: 3001666
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| Compound Synonyms | 5,12-Dibromo-schizandrin, CHEMBL3237309, dibromo-hexamethoxy-dimethyl-[?]ol |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,10S)-6,13-dibromo-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C24H30Br2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMTKKULOWMDTND-BUBHHJDNSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.548 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.496 |
| Compound Name | 5,12-Dibromo-schizandrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.034 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.036 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 590.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.78128190909091 |
| Inchi | InChI=1S/C24H30Br2O7/c1-11-9-12-14(18(28-3)22(32-7)20(30-5)16(12)25)15-13(10-24(11,2)27)17(26)21(31-6)23(33-8)19(15)29-4/h11,27H,9-10H2,1-8H3/t11-,24-/m0/s1 |
| Smiles | C[C@H]1CC2=C(C3=C(C[C@]1(C)O)C(=C(C(=C3OC)OC)OC)Br)C(=C(C(=C2Br)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients