Cylindrocyclophane B4
PubChem CID: 46939504
Connections displayed (default: 10).
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| Compound Synonyms | Cylindrocyclophane B4, Cylindrocyclophane Ab4, CHEMBL1224865, CHEBI:222012, DTXSID901047197, (2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dibromobutyl)-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dibromobutyl)-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol |
| Prediction Hob | 0.0 |
| Xlogp | 11.8 |
| Molecular Formula | C36H52Br4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OAOGUBBGJGDGQT-PLKRWIMUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.885 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.738 |
| Compound Name | Cylindrocyclophane B4 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 900.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 896.05 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 900.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.521659878260872 |
| Inchi | InChI=1S/C36H52Br4O6/c1-21-9-3-5-11-23(13-7-15-31(37)38)34-29(43)19-26(20-30(34)44)36(46)22(2)10-4-6-12-24(14-8-16-32(39)40)33-27(41)17-25(35(21)45)18-28(33)42/h17-24,31-32,35-36,41-46H,3-16H2,1-2H3/t21-,22-,23+,24+,35+,36+/m0/s1 |
| Smiles | C[C@H]1CCCC[C@@H](C2=C(C=C(C=C2O)[C@@H]([C@H](CCCC[C@@H](C3=C(C=C([C@@H]1O)C=C3O)O)CCCC(Br)Br)C)O)O)CCCC(Br)Br |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients