5,16,21,32,36-Pentabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione
PubChem CID: 72733679
Connections displayed (default: 10).
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| Topological Polar Surface Area | 182.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,16,21,32,36-pentabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C34H27Br5N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXXAEQAYQWEARL-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -4.018 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.925 |
| Compound Name | 5,16,21,32,36-Pentabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1017.77 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1013.77 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 1019.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -12.504441294117647 |
| Inchi | InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-33(46)25(42-48)12-18-10-23(38)32(24(39)11-18)51-29-15-19(9-22(37)31(29)45)13-26(43-49)34(47)40-5-3-16/h1-2,7-11,14-15,44-45,48-49H,3-6,12-13H2,(H,40,47)(H,41,46) |
| Smiles | C1CNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)O)OC3=C(C=C(CC(=NO)C(=O)NCCC4=CC(=C(C(=C4)Br)O)OC5=C(C=C1C=C5)Br)C=C3Br)Br |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lobelia Hassleri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schefflera Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Brachyacanthum (Plant) Rel Props:Source_db:cmaup_ingredients