Compound Identification
SMILES
OC(=O)C=CC(O)=O.OC(=O)C=CC(O)=O.COC1=CC(=CC(OC)=C1OC)C(=O)OCCN1CCN(CCC=C2C3=CC=CC=C3CSC3=C2C=C(Cl)C=C3)CC1
InChIKey
InChIKey=OCIZSBOVSAMHFI-UHFFFAOYSA-N
Formula
C41H45ClN2O13S
Mass
841.32
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Organoheterocyclic compounds
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Class
Benzothiepins
- Subclass Dibenzothiepins
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Class
Benzothiepins
-
Superclass
Organoheterocyclic compounds
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiepins
Subclass
Dibenzothiepins
Intermediate Tree Nodes
Not available
Direct Parent
Dibenzothiepins
Alternative Parents
Gallic acid and derivatives P-methoxybenzoic acids and derivatives M-methoxybenzoic acids and derivatives Benzoic acid esters Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Alkylarylthioethers N-alkylpiperazines Unsaturated fatty acids Aryl chlorides Dicarboxylic acids and derivatives Trialkylamines Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
Molecular Framework
Not available
Substituents
Dibenzothiepin - Gallic acid or derivatives - M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Aryl thioether - Benzoyl - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Alkylarylthioether - N-alkylpiperazine - 1,4-diazinane - Aryl chloride - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Benzenoid - Monocyclic benzene moiety - Aryl halide - Unsaturated fatty acid - Piperazine - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Ether - Azacycle - Carboxylic acid - Thioether - Organic nitrogen compound - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as dibenzothiepins. These are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring.
External Descriptors
Not available