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101908-22-9 | 2-Naphthalenol, 5,6,7,8-tetrahydro-6-(4-hydroxyphenyl)-6-methyl-5-[9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl]-, (5R,6R)-rel-
CAS No: 101908-22-9 Catalog No: AG0005X8 MDL No:
Product Description
Catalog Number:
AG0005X8
Chemical Name:
2-Naphthalenol, 5,6,7,8-tetrahydro-6-(4-hydroxyphenyl)-6-methyl-5-[9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl]-, (5R,6R)-rel-
CAS Number:
101908-22-9
Molecular Formula:
C31H41F5O3S
Molecular Weight:
588.7125
IUPAC Name:
6-(4-hydroxyphenyl)-6-methyl-5-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8-dihydro-5H-naphthalen-2-ol
InChI:
InChI=1S/C31H41F5O3S/c1-29(24-11-13-25(37)14-12-24)19-17-23-22-26(38)15-16-27(23)28(29)10-7-5-3-2-4-6-8-20-40(39)21-9-18-30(32,33)31(34,35)36/h11-16,22,28,37-38H,2-10,17-21H2,1H3
InChI Key:
FSMUFBPBKQSSHZ-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)[C@]1(C)CCc2c([C@@H]1CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)ccc(c2)O
Properties
Complexity:
771
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
588.27g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
588.718g/mol
Monoisotopic Mass:
588.27g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
76.7A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
9.6
Literature
| Title | Journal |
|---|---|
| Anti-estrogen prevents xenoestrogen-induced testicular pathology of eelpout (Zoarces viviparus). | Aquatic toxicology (Amsterdam, Netherlands) 20050430 |
| Utility of morphological abnormalities during early-life development of the estuarine mummichog, Fundulus heteroclitus, as an indicator of estrogenic and antiestrogenic endocrine disruption. | Environmental toxicology and chemistry 20040201 |
| Development of a short-term reproductive endocrine bioassay using steroid hormone and vitellogenin end points in the estuarine mummichog (Fundulus heteroclitus). | Environmental toxicology and chemistry 20030501 |
| Induction of an estrogen-responsive reporter gene in rainbow trout hepatoma cells (RTH 149) at 11 or 18 degrees C. | Environmental toxicology and chemistry 20030401 |
| Induction of vitellogenin synthesis in an Atlantic salmon (Salmo salar) hepatocyte culture: a sensitive in vitro bioassay for the oestrogenic and anti-oestrogenic activity of chemicals. | Biomarkers : biochemical indicators of exposure, response, and susceptibility to chemicals 20030101 |
| Concept evaluation: an assay for receptor-mediated and biochemical antiestrogens using pubertal rats. | Regulatory toxicology and pharmacology : RTP 20020601 |
| The OECD program to validate the rat uterotrophic bioassay to screen compounds for in vivo estrogenic responses: phase 1. | Environmental health perspectives 20010801 |
| The uterotrophic activity of nonylphenol in the rat is not mediated by aromatase enzyme induction. | Toxicology letters 20010103 |
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