Cholestan

Synonyms: Cholestane, "cholesten", "cholestan", "(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene"

Source: Cholestan is a plant-derived compound

Identifiers:

IUPAC Name: (8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CAS Number: 14982-53-7
PubChem ID: 6857534
InChiKey: XIIAYQZJNBULGD-LDHZKLTISA-N
Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C

Structural Properties:

Molecular Formula: C₂₇H₄₈
Molecular Weight: 372,700

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 0
Number of atoms different from hydrogen: 27

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3D structure (.sdf)
3D structure (.mol2)
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Evidence Supporting This Chemical as an Emerging Contaminant

Gerbersdorf, S. U., Cimatoribus, C., Class, H., Engesser, K. H., Helbich, S., Hollert, H., ... & Seiler, T. B. (2015). Anthropogenic trace compounds (ATCs) in aquatic habitats?research needs on sources, fate, detection and toxicity to ensure timely elimination strategies and risk management. Environment International, 79, 85-105.

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2D-structure

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