AG008MGL

80473-92-3 | 6a，9a-Difluoro-11b，17a-dihydroxy-16a-methyl-3-oxoandrosta-1，4-diene-17b-carbothioic acid

AG008MGL

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CAS Number	80473-92-3
Catalog Number	AG008MGL(AGN-PC-0UH5TD)
Chemical Name	6a，9a-Difluoro-11b，17a-dihydroxy-16a-methyl-3-oxoandrosta-1，4-diene-17b-carbothioic acid
EC Number	617-081-9
IUPAC Name	(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
InChI	InChI=1S/C21H26F2O4S/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-18(14,2)20(13,23)16(25)9-19(12,3)21(10,27)17(26)28/h4-5,7,10,12-13,15-16,25,27H,6,8-9H2,1-3H3,(H,26,28)/t10-,12+,13+,15+,16+,18+,19+,20+,21+/m1/s1
InChI Key	GLAJUXBOZSWZMM-IDIDPBNYSA-N
MDL Number	MFCD20481850
Molecular Formula	C21H26F2O4S
Molecular Weight	412.4905
SMILES	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)S
Synonyms	80473-92-3, 6a,9a-Difluoro-11b,17a-dihydroxy-16a-methyl-3-oxoandrosta-1,4-diene-17b-carbothioic acid, SCHEMBL190966, (6S,9R,10S,11S,13S,16R,17R)-6,9-Difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbothioic acid, MFCD20481850, ZINC22057440, AKOS016009383, AJ-80850, ST2412483, FT-0666821, 473D923, (6|A,11|A,16|A,17|A)-6,9-Difluoro-11,17-dihydroxy-16-methyl-3-oxo-androsta-1,4-diene-17-carbothioic Acid, (6a,11b,16a,17a)-6,9-Difluoro-11,17-dihydroxy-16-methyl-3-oxo-androsta-1,4-diene-17-carbothioic acid, 3-Oxo-6alpha,9-difluoro-11beta,17alpha-dihydroxy-16alpha-methylandrosta-1,4-diene-17-carbothioic acid, 6|A,9|A-Difluoro-11|A,17|A-dihydroxy-16|A-methyl-3-oxoandrosta-1,4-diene-17|A-carbothioic Acid, 6|A,9|A-Difluoro-11|A,17|A-dihydroxy-16|A-methyl-3-oxoandrosta-1,4-diene-17a-carbothioic Acid, GLAJUXBOZSWZMM-IDIDPBNYSA-N, CID 4198846, CID10024665, Androsta-1,4-diene-17-carbothioicacid,6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxo-, -,

Complexity	827
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	9
Defined Bond Stereocenter Count	0
Exact Mass	412.152g/mol
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	412.492g/mol
Monoisotopic Mass	412.152g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	75.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number