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),28,30,33,36-tridecaene-11,26-dione
PubChem CID: 6850241
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 182.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| 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),28,30,33,36-tridecaene-11,26-dione |
| Prediction Hob | 0.0 |
| Xlogp | 9.6 |
| Molecular Formula | C34H25Br5N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCBNAUHIFJRIQW-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.515 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.009 |
| 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),28,30,33,36-tridecaene-11,26-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1015.75 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1011.76 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 1017.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -12.554942094117646 |
| Inchi | InChI=1S/C34H25Br5N4O8/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/h1-3,5,7-11,14-15,44-45,48-49H,4,6,12-13H2,(H,40,47)(H,41,46) |
| Smiles | C1CNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NC=CC4=CC(=C(C=C4)OC5=C(C(=CC1=C5)Br)O)Br)Br)O)Br |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schefflera Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Zanthoxylum Brachyacanthum (Plant) Rel Props:Source_db:cmaup_ingredients