Cylindrocyclophane C
PubChem CID: 49866350
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| Compound Synonyms | Cylindrocyclophane C, (2R,3S,8S,14S,19S)-8,19-dibutyl-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,8S,14S,19S)-8,19-dibutyl-3,14-dimethyltricyclo(18.2.2.29,12)hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol, CHEMBL1224867, CHEBI:218808 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,8S,14S,19S)-8,19-dibutyl-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 | 11.5 |
| Molecular Formula | C36H56O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKFOXUCAURYWKB-QAKYITFQSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.051 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.732 |
| Compound Name | Cylindrocyclophane C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.413 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 568.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.457587165853662 |
| Inchi | InChI=1S/C36H56O5/c1-5-7-15-27-18-12-10-14-25(4)36(41)29-22-32(39)35(33(40)23-29)28(16-8-6-2)17-11-9-13-24(3)19-26-20-30(37)34(27)31(38)21-26/h20-25,27-28,36-41H,5-19H2,1-4H3/t24-,25-,27-,28-,36+/m0/s1 |
| Smiles | CCCC[C@H]1CCCC[C@@H]([C@H](C2=CC(=C([C@H](CCCC[C@@H](CC3=CC(=C1C(=C3)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