Cylindrocyclophane E
PubChem CID: 102306484
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| Compound Synonyms | Cylindrocyclophane E, [(2R,3S,8S,14S,19S)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] acetate, ((2R,3S,8S,14S,19S)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo(18.2.2.29,12)hexacosa-1(22),9,11,20,23,25-hexaenyl) acetate, CHEBI:218820 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,8S,14S,19S)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 12.1 |
| Molecular Formula | C38H58O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVCCCELSDGJJMK-QYBUPKPRSA-N |
| Fcsp3 | 0.6578947368421053 |
| Logs | -2.129 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.831 |
| Compound Name | Cylindrocyclophane E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.423 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 610.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.936849381818183 |
| Inchi | InChI=1S/C38H58O6/c1-6-8-16-29-19-13-11-15-26(4)38(44-27(5)39)31-23-34(42)37(35(43)24-31)30(17-9-7-2)18-12-10-14-25(3)20-28-21-32(40)36(29)33(41)22-28/h21-26,29-30,38,40-43H,6-20H2,1-5H3/t25-,26-,29-,30-,38+/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)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Source_db:cmaup_ingredients