Compound Identification
SMILES
COC1=C(C(=O)N[C@]2(C)[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(OC)=C(Br)C=C1
InChIKey
InChIKey=BTWTVVWGNQAOLP-XZOAIXRZSA-N
Formula
C18H21BrN2O6S
Mass
473.34
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organoheterocyclic compounds
-
Class
Lactams
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Subclass
Beta lactams
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Level 5
Penams
- Level 6 Penicillins
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Level 5
Penams
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Subclass
Beta lactams
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Class
Lactams
-
Superclass
Organoheterocyclic compounds
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Lactams
Subclass
Beta lactams
Intermediate Tree Nodes
Penams
Direct Parent
Penicillins
Alternative Parents
N-acyl-alpha amino acids and derivatives 3-halobenzoic acids and derivatives Dimethoxybenzenes Benzamides Phenoxy compounds Anisoles Benzoyl derivatives Alkyl aryl ethers Bromobenzenes Aryl bromides Tertiary carboxylic acid amides Thiazolidines Secondary carboxylic acid amides Azetidines Monocarboxylic acids and derivatives Thiohemiaminal derivatives Azacyclic compounds Carboxylic acids Dialkylthioethers Carbonyl compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides Organobromides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Penicillin - N-acyl-alpha amino acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Dimethoxybenzene - M-dimethoxybenzene - Alpha-amino acid or derivatives - Benzoic acid or derivatives - Benzamide - Phenoxy compound - Benzoyl - Methoxybenzene - Anisole - Phenol ether - Halobenzene - Bromobenzene - Alkyl aryl ether - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Thiazolidine - Secondary carboxylic acid amide - Carboxamide group - Azetidine - Thioether - Monocarboxylic acid or derivatives - Hemithioaminal - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Dialkylthioether - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organohalogen compound - Organobromide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1].
External Descriptors
Not available