Cylindrocyclophane F
PubChem CID: 11757351
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| Compound Synonyms | Cylindrocyclophane F, (3S,8S,14S,19S)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol, (3S,8S,14S,19S)-8,19-dibutyl-3,14-dimethyltricyclo(18.2.2.29,12)hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol, CHEMBL1224868, CHEBI:218796 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,8S,14S,19S)-8,19-dibutyl-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 | 12.8 |
| Molecular Formula | C36H56O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAGAYZNADYXWIQ-ATACATFBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.058 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.35 |
| Compound Name | Cylindrocyclophane F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 552.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.182808 |
| Inchi | InChI=1S/C36H56O4/c1-5-7-15-29-17-11-9-13-25(3)20-28-23-33(39)36(34(40)24-28)30(16-8-6-2)18-12-10-14-26(4)19-27-21-31(37)35(29)32(38)22-27/h21-26,29-30,37-40H,5-20H2,1-4H3/t25-,26-,29-,30-/m0/s1 |
| Smiles | CCCC[C@H]1CCCC[C@@H](CC2=CC(=C([C@H](CCCC[C@@H](CC3=CC(=C1C(=C3)O)O)C)CCCC)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 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