Cylindrocyclophane F4
PubChem CID: 46939503
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| Compound Synonyms | Cylindrocyclophane F4, (3S,8R,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-10,21,24,26-tetrol, (3S,8R,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-10,21,24,26-tetrol, CHEMBL1224864, CHEBI:225206, DTXSID201319458, (2R,7S,10R,15S)-2,10-bis(4,4-dichlorobutyl)-7,15-dimethyl-1,9(1,4)-dibenzenacyclohexadecaphane-12,16,93,95-tetraol |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,8R,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-10,21,24,26-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 13.7 |
| Molecular Formula | C36H52Cl4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZEVGBIFKZJWPF-KBJUPQRZSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.784 |
| Rotatable Bond Count | 8.0 |
| Logd | 6.573 |
| Compound Name | Cylindrocyclophane F4 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 690.259 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 688.262 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 690.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.439262181818183 |
| Inchi | InChI=1S/C36H52Cl4O4/c1-23-9-3-5-11-27(13-7-15-33(37)38)36-31(43)21-26(22-32(36)44)18-24(2)10-4-6-12-28(14-8-16-34(39)40)35-29(41)19-25(17-23)20-30(35)42/h19-24,27-28,33-34,41-44H,3-18H2,1-2H3/t23-,24-,27+,28+/m0/s1 |
| Smiles | C[C@H]1CCCC[C@@H](C2=C(C=C(C[C@H](CCCC[C@@H](C3=C(C=C(C1)C=C3O)O)CCCC(Cl)Cl)C)C=C2O)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