Cylindrocyclophane A
PubChem CID: 10348304
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| Compound Synonyms | cylindrocyclophane A, (2R,3S,8S,13R,14S,19S)-8,19-dibutyl-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,19S)-8,19-dibutyl-3,14-dimethyltricyclo(18.2.2.29,12)hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol, CHEMBL1224866, SCHEMBL16431175, DTXSID301335544 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3S,8S,13R,14S,19S)-8,19-dibutyl-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 | 10.2 |
| Molecular Formula | C36H56O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCKOOZUMKBNWSJ-WDCWCBICSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.155 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.108 |
| Compound Name | Cylindrocyclophane A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.408 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 584.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.738924171428572 |
| Inchi | InChI=1S/C36H56O6/c1-5-7-15-25-17-11-9-13-23(3)36(42)28-21-31(39)34(32(40)22-28)26(16-8-6-2)18-12-10-14-24(4)35(41)27-19-29(37)33(25)30(38)20-27/h19-26,35-42H,5-18H2,1-4H3/t23-,24-,25-,26-,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)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 Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients