Basic information
- Standard SMILES
CCCC[C@H]1CCCCC[C@@H](C)c2cc(O)c(c(O)c2)[C@@H](CCCC)CCCCC[C@@H](C)c2cc(O)c1c(O)c2- InChIKey
PHTDAEUHHMVZMQ-VIJSPRBVSA-N- Molecular formula
- C36H56O4
- Average molar mass
- 552.8 g/mol
- Monoisotopic mass
- 552.41786026
Overview
Merocyclophane A is a member of phenols.
Names & identifiers
- Preferred name
- Merocyclophane A
- IUPAC
- (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
Names & 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-tetrolRefChem:156625(2S,8R,10S,16R)-2,10-dibutyl-8,16-dimethyl-1,9(1,4)-dibenzenacyclohexadecaphane-12,16,93,95-tetraolCHEMBL4247706SCHEMBL30522603CHEBI:212157DTXSID401047497
Database identifiers
- PubChem CID
- 62706357
- DTXSID
DTXSID401047497- ChEMBL
CHEMBL4247706- ChEBI
CHEBI:212157- Nikkaji
- J3.092.171B
Properties
Computed structural properties
- XLogP
- 13
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 589
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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