Merocyclophane A
PubChem CID: 62706357
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| Compound Synonyms | Merocyclophane A, (2R,8S,13R,19S)-8,19-dibutyl-2,13-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol, (2R,8S,13R,19S)-8,19-dibutyl-2,13-dimethyltricyclo(18.2.2.29,12)hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol, CHEMBL4247706, CHEBI:212157, DTXSID401047497, (2S,8R,10S,16R)-2,10-dibutyl-8,16-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 | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,8S,13R,19S)-8,19-dibutyl-2,13-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 | 13.0 |
| Molecular Formula | C36H56O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHTDAEUHHMVZMQ-VIJSPRBVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.102 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.69 |
| Compound Name | Merocyclophane A |
| 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 | -11.277308000000003 |
| Inchi | InChI=1S/C36H56O4/c1-5-7-17-27-19-13-9-11-15-26(4)30-23-33(39)36(34(40)24-30)28(18-8-6-2)20-14-10-12-16-25(3)29-21-31(37)35(27)32(38)22-29/h21-28,37-40H,5-20H2,1-4H3/t25-,26-,27+,28+/m1/s1 |
| Smiles | CCCC[C@H]1CCCCC[C@H](C2=CC(=C([C@H](CCCCC[C@H](C3=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 Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients