16,21,32-Tribromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione
PubChem CID: 78408259
Connections displayed (default: 10).
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| Topological Polar Surface Area | 182.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16,21,32-tribromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C34H29Br3N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUYUXKVFCXANLL-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -4.016 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.189 |
| Compound Name | 16,21,32-Tribromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 859.952 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 857.954 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 861.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -10.670944579591838 |
| Inchi | InChI=1S/C34H29Br3N4O8/c35-22-11-18-2-5-28(22)48-30-16-19(1-4-27(30)42)8-10-39-34(45)26(41-47)15-21-13-24(37)32(43)31(17-21)49-29-6-3-20(12-23(29)36)14-25(40-46)33(44)38-9-7-18/h1-6,11-13,16-17,42-43,46-47H,7-10,14-15H2,(H,38,44)(H,39,45) |
| 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)OC5=C(C=CC1=C5)O)Br)C=C3)Br |
| Nring | 7.0 |
| 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