 Home > Encyclopedia > (17S)-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(17S)-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(17S)-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol structure

CAS No:
2061-56-5
Formula:
C21H23F3O2
Chemical Name:
(17S)-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Synonyms:
BDH 6146;BRN 2015407;17-(3,3,3-Trifluoro-1-propynyl)estra-1,3,5(10)-trien-3,17-beta-diol;Estra-1,3,5(10)-trien-3,17-diol, 3-methoxy-17-(3,3,3-trifluoro-1-propynyl)-, (17-beta)-;ESTRA-1,3,5(10)-TRIENE-3,17-beta-DIOL, 17-(3,3,3-TRIFLUORO-1-PROPYNYL)-;2061-56-5

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(17S)-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol Basic Attributes

Molecular Weight：

364.4 g/mol

Exact Mass：

364.16501446 g/mol

Characteristics

PSA：

40.5 Å²

XLogP3：

4.5451

Melting Point：

170 °C (benzene)

Toxicity

Name	Type of Test	Exposure Route	Species Observed	Dose/Duration	Toxic Effects	Reference
REPRODUCTIVE DATA	TDLo - Lowest published toxic dose	Oral	Rodent - rat	1500 ug/kg,female 1-5 day(s) after conception	Reproductive-Fertility-female fertility index (e.g. # females pregnant per # sperm positive females; # females pregnant per # females mated)	Acta Endocrinologica (Copenhagen). (Periodica, Skolegade 12 E, DK-2500 Valby, Denmark) V.1- 1948- Volume(issue)/page/year: 53,443,1966
REPRODUCTIVE DATA	TDLo - Lowest published toxic dose	Oral	Rodent - rat	255 ug/kg,female 3 day(s) pre-mating	Reproductive-Maternal Effects-uterus, cervix, vagina	Acta Endocrinologica (Copenhagen). (Periodica, Skolegade 12 E, DK-2500 Valby, Denmark) V.1- 1948- Volume(issue)/page/year: 53,443,1966
REPRODUCTIVE DATA	TDLo - Lowest published toxic dose	Oral	Rodent - mouse	270 ug/kg,female 1-5 day(s) after conception	Reproductive-Fertility-female fertility index (e.g. # females pregnant per # sperm positive females; # females pregnant per # females mated)	Acta Endocrinologica (Copenhagen). (Periodica, Skolegade 12 E, DK-2500 Valby, Denmark) V.1- 1948- Volume(issue)/page/year: 53,443,1966

Computed Properties

Molecular Weight:364.4
XLogP3:4.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:1
Exact Mass:364.16501446
Monoisotopic Mass:364.16501446
Topological Polar Surface Area:40.5
Heavy Atom Count:26
Complexity:632
Defined Atom Stereocenter Count:1
Undefined Atom Stereocenter Count:4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of (17S)-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

Basic Attributes
Characteristics
Toxicity
Computed Properties

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