16β,17β-Estriol, 3TMS derivative

Formula: C₂₇H₄₈O₃Si₃
Molecular weight: 504.9247
IUPAC Standard InChI: InChI=1S/C27H48O3Si3/c1-27-16-15-22-21-14-12-20(28-31(2,3)4)17-19(21)11-13-23(22)24(27)18-25(29-32(5,6)7)26(27)30-33(8,9)10/h12,14,17,22-26H,11,13,15-16,18H2,1-10H3/t22?,23?,24?,25-,26+,27?/m1/s1
IUPAC Standard InChIKey: MCKRDIGCTGOZEH-QWIJPDLKSA-N
CAS Registry Number: 57305-21-2
Chemical structure:
This structure is also available as a 2d Mol file
Stereoisomers:
Other names: 3,16,17-Tris[(trimethylsilyl)oxy]estra-1,3,5(10)-triene, (16β,17β)-; Silane, [[(16β,17β)-estra-1,3,5(10)-triene-3,16,17-triyl]tris(oxy)]tris[trimethyl-; Epiestriol, tris-(trimethylsilyl) ether; 16,17-Epiestriol, tri-TMS; 16,17-epi-Oestriol, tris-TMS; 16-epi-Oestriol, (3TMS)-; 16-epi-Oestriol, TMS; 16,17-epi-Estriol, TMS; 16,17-epi-Oestriol, TMS
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Other data available:
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Gas Chromatography

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Van Den Dool and Kratz RI, non-polar column, temperature ramp

Column type	Active phase	I	Reference	Comment
Capillary	DB-5	2830.	Gerhardt, Ludwig-Köhn, et al., 1989	25. m/0.32 mm/0.25 μm, H2, 2. K/min; T_start: 120. C; T_end: 270. C
Capillary	DB-5	2830.	Gerhardt, Ludwig-Köhn, et al., 1989	25. m/0.32 mm/0.25 μm, H2, 2. K/min; T_start: 120. C; T_end: 270. C
Capillary	DB-5	2886.	Gerhardt, Ludwig-Köhn, et al., 1989	25. m/0.32 mm/0.25 μm, H2, 2. K/min; T_start: 120. C; T_end: 270. C

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	OV-1	200.	2890.	Dehennin and Scholler, 1969	N2, Gas-Chrom Q; Column length: 1.50 m
Packed	OV-1	200.	2905.	Dehennin and Scholler, 1969	N2, Gas-Chrom Q; Column length: 1.50 m

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	SE-30	2853.	Fels, Dehennin, et al., 1975	20. m/0.25 mm/0.33 μm, 1.3 K/min; T_start: 200. C; T_end: 250. C
Capillary	SE-30	2861.	Fels, Dehennin, et al., 1975	20. m/0.25 mm/0.33 μm, 200. C @ 10. min, 2.2 K/min; T_end: 250. C

References

Go To: Top, Gas Chromatography, Notes

Gerhardt, Ludwig-Köhn, et al., 1989
Gerhardt, K.; Ludwig-Köhn, H.; Henning, H.V.; Remberg, G.; Zeeck, A., Identification of oestrogen metabolites in human urine by capillary gas chromatography and mass spectrometry, Biomed. Environ. Mass Spectrom., 1989, 18, 2, 87-95, https://doi.org/10.1002/bms.1200180202 . [all data]

Dehennin and Scholler, 1969
Dehennin, L.; Scholler, R., Correlation entre la structure moleculaire de quelques steroides en C₁₈ et leurs grandeurs de retention en chromatographie en phase gazeuse, J. Steroid Biochem., 1969, 1, 1, 57-76, https://doi.org/10.1016/0022-4731(69)90009-0 . [all data]

Fels, Dehennin, et al., 1975
Fels, J.P.; Dehennin, L.; Scholler, R., Determination of estrogenes by gas-liquid chromatography with an open tubular column, J. Steroid Biochem., 1975, 6, 7, 1201-1203, https://doi.org/10.1016/0022-4731(75)90103-X . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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