Cylindrocyclophane A2
PubChem CID: 46939339
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| Compound Synonyms | Cylindrocyclophane A2, (2R,3S,8S,13R,14S,19R)-8-butyl-19-(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,8S,13R,14S,19R)-8-butyl-19-(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, CHEMBL1224860, CHEBI:210208, DTXSID201046443, (2S,7S,8R,10R,15S,16R)-2-butyl-10-(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 | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3S,8S,13R,14S,19R)-8-butyl-19-(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 | 10.7 |
| Molecular Formula | C36H54Cl2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LERNCFONJSWYRR-CCNIBDGSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.828 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.053 |
| Compound Name | Cylindrocyclophane A2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.33 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 653.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.367631781818185 |
| Inchi | InChI=1S/C36H54Cl2O6/c1-4-5-13-24-14-8-6-11-22(2)36(44)27-20-30(41)34(31(42)21-27)25(16-10-17-32(37)38)15-9-7-12-23(3)35(43)26-18-28(39)33(24)29(40)19-26/h18-25,32,35-36,39-44H,4-17H2,1-3H3/t22-,23-,24-,25+,35+,36+/m0/s1 |
| Smiles | CCCC[C@H]1CCCC[C@@H]([C@H](C2=CC(=C([C@H](CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)O)C)CCCC(Cl)Cl)C(=C2)O)O)O)C |
| 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 Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients