Cylindrocyclophane A3
PubChem CID: 46939338
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| Compound Synonyms | Cylindrocyclophane A3, (2R,3S,8R,13R,14S,19R)-8-(4-chlorobutyl)-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,8R,13R,14S,19R)-8-(4-chlorobutyl)-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, CHEMBL1224859, CHEBI:214532, DTXSID701046450, (2R,7S,8R,10R,15S,16R)-2-(4-chlorobutyl)-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 | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3S,8R,13R,14S,19R)-8-(4-chlorobutyl)-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 | 10.4 |
| Molecular Formula | C36H53Cl3O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHICTIBASFRESH-IULTZZOBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.351 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.852 |
| Compound Name | Cylindrocyclophane A3 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.291 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.291 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 688.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.309105933333333 |
| Inchi | InChI=1S/C36H53Cl3O6/c1-22-10-3-5-12-24(14-7-8-17-37)33-28(40)18-26(19-29(33)41)35(44)23(2)11-4-6-13-25(15-9-16-32(38)39)34-30(42)20-27(36(22)45)21-31(34)43/h18-25,32,35-36,40-45H,3-17H2,1-2H3/t22-,23-,24+,25+,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)CCCCCl |
| 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