Compound Identification
SMILES
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](CC[C@]34C)OC(=O)C3=CC=C(Br)C=C3)[C@]11O[C@@H]1C[C@@H]2[C@@]12O[C@@H]1OC(=O)C=C2
InChIKey
InChIKey=XVXQPEHCSXSVRM-CCCHQWECSA-N
Formula
C31H35BrO6
Mass
583.519
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Lipids and lipid-like molecules
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Class
Steroids and steroid derivatives
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Subclass
Steroid lactones
- Level 5 Bufanolides and derivatives
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Subclass
Steroid lactones
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Class
Steroids and steroid derivatives
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Superclass
Lipids and lipid-like molecules
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Subclass
Steroid lactones
Intermediate Tree Nodes
Not available
Direct Parent
Bufanolides and derivatives
Alternative Parents
Naphthopyrans 4-halobenzoic acids and derivatives Benzoic acid esters Naphthalenes Benzoyl derivatives Enol ester epoxides Dihydropyranones Bromobenzenes Aryl bromides Oxanes Enoate esters Lactones Monocarboxylic acids and derivatives Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organobromides Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Bufanolide-skeleton - Naphthopyran - Naphthalene - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Enol ester epoxide - Halobenzene - Bromobenzene - Dihydropyranone - Benzenoid - Pyran - Oxane - Aryl halide - Aryl bromide - Monocyclic benzene moiety - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Dialkyl ether - Ether - Oxirane - Organobromide - Organohalogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.
External Descriptors
Not available