beta-Sitosterol

Synonyms: Sitosterol, "Cupreol", "Quebrachol", "Azuprostat", "22,23-Dihydrostigmasterol", "Triastonal", "Rhamnol", "Cinchol", "Harzol", "beta-Sitosterin", "alpha-Dihydrofucosterol", "Nimbosterol", "Stigmast-5-en-3beta-ol", "B-Sitosterol", "Sito-Lande", "(-)-beta-Sitosterol", "(3beta)-Stigmast-5-en-3-ol", ".beta.-Sitosterol", "Angelicin (steroid)", "24alpha-Ethylcholesterol", "a-Dihydrofucosterol", ".beta.-Sitosterin", "Phytosterol", "Prostasal", "Sitosterol, beta", "(24R)-Stigmast-5-en-3beta-ol"

Source: Sitosterol is a phytopharmacological extract.

Identifiers:

IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CAS Number: 83-46-5
PubChem ID: 222284
InChiKey: KZJWDPNRJALLNS-VJSFXXLFSA-N
Canonical SMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C

Structural Properties:

Molecular Formula: C₂₉H₅₀O
Molecular Weight: 414,700

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 1
Number of atoms different from hydrogen: 30

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Evidence Supporting This Chemical as an Emerging Contaminant

Baldwin, A. K., Corsi, S. R., De Cicco, L. A., Lenaker, P. L., Lutz, M. A., Sullivan, D. J., & Richards, K. D. (2016). Organic contaminants in Great Lakes tributaries: Prevalence and potential aquatic toxicity. Science of the Total Environment, 554, 42-52.

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