Cylindrocyclophane C3
PubChem CID: 46939425
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| Compound Synonyms | Cylindrocyclophane C3, (2R,3S,8R,14S,19R)-19-(4-chlorobutyl)-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,19R)-19-(4-chlorobutyl)-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, CHEBI:225117, DTXSID401335042, (2R,7S,8R,10R,15S)-10-(4-chlorobutyl)-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 | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,8R,14S,19R)-19-(4-chlorobutyl)-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 | 11.7 |
| Molecular Formula | C36H53Cl3O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTLHTVNKXAOYFH-NEYNPXGUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.91 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.742 |
| Compound Name | Cylindrocyclophane C3 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.296 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.296 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 672.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.033396981818182 |
| Inchi | InChI=1S/C36H53Cl3O5/c1-23-10-3-5-12-26(14-7-8-17-37)35-31(42)21-28(22-32(35)43)36(44)24(2)11-4-6-13-27(15-9-16-33(38)39)34-29(40)19-25(18-23)20-30(34)41/h19-24,26-27,33,36,40-44H,3-18H2,1-2H3/t23-,24-,26+,27+,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(C1)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