AG00G2BC

806-29-1 | 6-alpha-Fluoro-isoflupredone

AG00G2BC

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CAS Number	806-29-1
Catalog Number	AG00G2BC(AGN-PC-0UHCU4)
Chemical Name	6-alpha-Fluoro-isoflupredone
EC Number	212-360-8
IUPAC Name	(6S,8S,9R,10S,11S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
InChI	InChI=1S/C21H26F2O5/c1-18-5-3-11(25)7-14(18)15(22)8-13-12-4-6-20(28,17(27)10-24)19(12,2)9-16(26)21(13,18)23/h3,5,7,12-13,15-16,24,26,28H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18-,19-,20-,21-/m0/s1
InChI Key	ABUISBDTYAZRHY-RBKZJGKHSA-N
MDL Number	MFCD09263627
Molecular Formula	C21H26F2O5
Molecular Weight	396.4249
NSC Number	77021
SMILES	O=C1C=C[C@]2(C)[C@@]3(F)[C@@H](O)C[C@]4(C)[C@](C(CO)=O)(O)CC[C@@]4([H])[C@]3([H])C[C@H](F)C2=C1
Synonyms	806-29-1, 6-alpha-Fluoro-isoflupredone, NSC77021, 6-alpha-Fluoroisoflupredone, (6S,8S,9R,10S,11S,13S,14S,17R)-6,9-Difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one, 6alpha,9-Difluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione, (6S,8S,9R,10S,11S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one, MLS002701913, EINECS 212-360-8, NSC 77021, 6a-Fluoro-isoflupredone, 6--Fluoro-isoflupredone, AC1L2ROQ, SCHEMBL3765700, CHEMBL1967506, 6.alpha.,9-Difluoroprednisolone, ZINC4887575, NSC-77021, 6|A,9|A-difluoro-11|A,17|A,21-tribydroxy-1,4-pregnadiene-3,20-dione, AKOS025402049, AC-3529, C21H26F205, 6.alpha.,9.alpha.-Difluoroprednisolone, AN-12867, NCI60_041694, SC-26562, X1063, 806F291, Q-101390, Pregna-1,20-dione, 6.alpha.,9-difluoro-11.beta.,17,21-trihydroxy-, Pregna-1,20-dione, 6,9-difluoro-11,17,21-trihydroxy-, (6.alpha.,11.beta.)-, ABUISBDTYAZRHY-RBKZJGKHSA-N, C21H26F2O5, KST-1A8557, AR-1A7021, CID101859, C21-H26-F2-O5, (6|A,11|A)-6,9-difluoro-11,17,21-trihydroxypregna-1,4-diene-3,20-dione, 85089-67-4,

Complexity	809
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	396.175g/mol
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	396.431g/mol
Monoisotopic Mass	396.175g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	94.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.4

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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