Cylindrocyclophane A4
PubChem CID: 46939337
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cylindrocyclophane A4, (2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol, (2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo(18.2.2.29,12)hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol, CHEMBL1224858, CHEBI:202870, DTXSID201046712, (2R,7S,8R,10R,15S,16R)-2,10-bis(4,4-dichlorobutyl)-7,15-dimethyl-1,9(1,4)-dibenzenacyclohexadecaphane-12,16,93,95,8,16-hexaol |
|---|---|
| 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-dichlorobutyl)-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 | 11.1 |
| Molecular Formula | C36H52Cl4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCSNQRGCQJNJTK-PLKRWIMUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.407 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.001 |
| Compound Name | Cylindrocyclophane A4 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 722.249 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.252 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 722.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.997175078260874 |
| Inchi | InChI=1S/C36H52Cl4O6/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(Cl)Cl)C)O)O)CCCC(Cl)Cl |
| 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