2,3,4,5-tetrabromo-6-[[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl]oxycarbonyl]benzoic acid
PubChem CID: 24853603
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| Compound Synonyms | CHEMBL255721 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2,3,4,5-tetrabromo-6-[[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl]oxycarbonyl]benzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 11.8 |
| Molecular Formula | C34H42Br4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYZVRGOEGVAFTF-ZLEIESQFSA-N |
| Fcsp3 | 0.6176470588235294 |
| Logs | -5.037 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.402 |
| Compound Name | 2,3,4,5-tetrabromo-6-[[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl]oxycarbonyl]benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 881.962 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 877.966 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 882.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.787044466666668 |
| Inchi | InChI=1S/C34H42Br4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-20-24(21-34(44-23)19-18-33(45-34)16-14-22(39)15-17-33)43-32(42)26-25(31(40)41)27(35)29(37)30(38)28(26)36/h14-17,23-24H,2-13,18-21H2,1H3,(H,40,41)/t23-,24-,34-/m1/s1 |
| Smiles | CCCCCCCCCCCCC[C@@H]1C[C@H](C[C@@]2(O1)CCC3(O2)C=CC(=O)C=C3)OC(=O)C4=C(C(=C(C(=C4Br)Br)Br)Br)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Aculeatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all