Basic information
- CAS
119958-58-6- Standard SMILES
Cc1cccc(O)c1C(=O)OC(C)c1cccc2nc3c(C(=O)O)cc4c(c3nc12)C(C)c1cccc2c1N4c1cccc(C(=O)O)c1N2- InChIKey
UFEIYIBAKOKKBK-UHFFFAOYSA-N- Molecular formula
- C38H28N4O7
- Average molar mass
- 652.6 g/mol
- Monoisotopic mass
- 652.19579924
Overview
Esmeraldin B is a member of phenazines.
Names & identifiers
- Preferred name
- Esmeraldin B
- IUPAC
- 11-[1-(2-hydroxy-6-methylbenzoyl)oxyethyl]-16-methyl-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid
Names & synonyms
Esmeraldin B119958-58-6DTXSID3033212911-(1-(2-hydroxy-6-methylbenzoyl)oxyethyl)-16-methyl-1,6,13,22-tetrazaheptacyclo(15.11.1.02,15.05,14.07,12.021,29.023,28)nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid11-[1-(2-hydroxy-6-methylbenzoyl)oxyethyl]-16-methyl-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acidRefChem:1084268DTXCID30283223C12310ACMC-20mondAC1L9F4UEsmareldine BSCHEMBL29758821
Show more names
CHEBI:31558Q271144224-{1-[(2-Hydroxy-6-methylbenzoyl)oxy]ethyl}-6-methyl-6H,10H-pyrido[3,2-a:5,6,1-d'e']diphenazine-11,17-dicarboxylic acid
Database identifiers
- CAS
119958-58-6- PubChem CID
- 443757
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 162 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,280
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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