5,12-Dibromo-kadsuranin
PubChem CID: 3001659
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| Compound Synonyms | 5,12-Dibromo-kadsuranin, dibromo-tetramethoxy-dimethyl-[?] |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,10R)-6,13-dibromo-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),3,5,13,18-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C23H26Br2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGOUNRUQTNLRJA-WDEREUQCSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -7.162 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.49 |
| Compound Name | 5,12-Dibromo-kadsuranin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.008 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.01 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 558.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.424982212903226 |
| Inchi | InChI=1S/C23H26Br2O6/c1-10-7-12-14(18(26-3)22(29-6)20(28-5)16(12)24)15-13(8-11(10)2)17(25)21-23(19(15)27-4)31-9-30-21/h10-11H,7-9H2,1-6H3/t10-,11+/m0/s1 |
| Smiles | C[C@@H]1CC2=C(C3=C(C[C@@H]1C)C(=C(C(=C3OC)OC)OC)Br)C(=C4C(=C2Br)OCO4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kadsura Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients