Cylindrocyclophane C2
PubChem CID: 46939426
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| Compound Synonyms | Cylindrocyclophane C2, (2R,3S,8R,14S,19S)-19-butyl-8-(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol, (2R,3S,8R,14S,19S)-19-butyl-8-(4,4-dichlorobutyl)-3,14-dimethyltricyclo(18.2.2.29,12)hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol, CHEMBL1224863, CHEBI:211978, DTXSID501046735, (2R,7S,8R,10S,15S)-10-butyl-2-(4,4-dichlorobutyl)-7,15-dimethyl-1,9(1,4)-dibenzenacyclohexadecaphane-12,16,93,95,8-pentaol |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,8R,14S,19S)-19-butyl-8-(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol |
| Prediction Hob | 0.0 |
| Xlogp | 12.0 |
| Molecular Formula | C36H54Cl2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEHSJAVXGQMVJK-JSTSWHIPSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.534 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.807 |
| Compound Name | Cylindrocyclophane C2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 637.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.085831427906982 |
| Inchi | InChI=1S/C36H54Cl2O5/c1-4-5-13-26-14-8-6-11-23(2)18-25-19-29(39)34(30(40)20-25)27(16-10-17-33(37)38)15-9-7-12-24(3)36(43)28-21-31(41)35(26)32(42)22-28/h19-24,26-27,33,36,39-43H,4-18H2,1-3H3/t23-,24-,26-,27+,36+/m0/s1 |
| Smiles | CCCC[C@H]1CCCC[C@@H](CC2=CC(=C([C@H](CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)O)C)CCCC(Cl)Cl)C(=C2)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 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