3-Hydroxy-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}estra-1,3,5(10)-trien-17-yl acetate, (7alpha,17beta)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C34H49F5O3S
Molecular Weight	632.808
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 3-Hydroxy-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}estra-1,3,5(10)-trien-17-yl acetate, (7alpha,17beta)-

Structure Search

SMILES

CC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCSCCCC(F)(F)C(F)(F)F)CC4=CC(O)=CC=C4[C@H]3CC[C@]12C

InChI

InChIKey=NNWTWRVZCKFESO-YVAHLQCFSA-N

InChI=1S/C34H49F5O3S/c1-23(40)42-30-15-14-29-31-24(21-25-22-26(41)12-13-27(25)28(31)16-18-32(29,30)2)11-8-6-4-3-5-7-9-19-43-20-10-17-33(35,36)34(37,38)39/h12-13,22,24,28-31,41H,3-11,14-21H2,1-2H3/t24-,28-,29+,30+,31-,32+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C34H49F5O3S
Molecular Weight	632.808
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:21:01 GMT 2025` Edited by `admin` on `Wed Apr 02 17:21:01 GMT 2025`
Record UNII	TJR5GY6ZWN
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3-Hydroxy-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}estra-1,3,5(10)-trien-17-yl acetate, (7alpha,17beta)-

Systematic Name

English

(1S,3aS,3bR,4R,9bS,11aS)-7-hydroxy-11a-methyl-4-{9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate

Preferred Name

English

(7a,17b)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)thio]nonyl]-estra-1,3,5(10)-triene-3,17-diol 17-acetate

Systematic Name

English

(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-((4,4,5,5,5-pentafluoropentyl)thio)nonyl)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl acetate

Systematic Name

English

Estra-1,3,5(10)-triene-3,17-diol, 7-[9-[(4,4,5,5,5-pentafluoropentyl)thio]nonyl]-, 17-acetate, (7?,17?)-

Systematic Name

English

(7alpha,17beta)-3-Hydroxy-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}estra-1,3,5(10)-trien-17-yl acetate

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID10855740

Created by admin on Wed Apr 02 17:21:01 GMT 2025 , Edited by admin on Wed Apr 02 17:21:01 GMT 2025

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FDA UNII

TJR5GY6ZWN

Created by admin on Wed Apr 02 17:21:01 GMT 2025 , Edited by admin on Wed Apr 02 17:21:01 GMT 2025

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PUBCHEM

71463851

Created by admin on Wed Apr 02 17:21:01 GMT 2025 , Edited by admin on Wed Apr 02 17:21:01 GMT 2025

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CAS

875573-69-6

Created by admin on Wed Apr 02 17:21:01 GMT 2025 , Edited by admin on Wed Apr 02 17:21:01 GMT 2025

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