AG00I5SS

3093-35-4 | (1S,2S,4R,8S,9S,11S,12R,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one

AG00I5SS

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CAS Number	3093-35-4
Catalog Number	AG00I5SS(AGN-PC-0R6DEB)
Chemical Name	(1S,2S,4R,8S,9S,11S,12R,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one
EC Number	221-439-6
IUPAC Name	(1S,2S,4R,8S,9S,11S,12R,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
InChI	InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
InChI Key	MUQNGPZZQDCDFT-JNQJZLCISA-N
MDL Number	MFCD00866006
Molecular Formula	C24H32ClFO5
Molecular Weight	454.9593
SMILES	C(CCl)(=O)[C@]12[C@]3(C)[C@@](C[C@]1(OC(C)(C)O2)[H])([C@]4([C@](F)([C@@H](O)C3)[C@]5(C)C(CC4)=CC(=O)CC5)[H])[H]
UNII	SI86V6QNEG
Synonyms	Alcinonide, Dermalog, Halciderm, Halcimat, Halcinonide, Halog, SQ 18,566, SQ-18,566, SQ18,566, halcinonide, 3093-35-4, Halciderm, Halcimat, Halcinonida, Halog, Halcinonidum, UNII-SI86V6QNEG, Alcinonide, SI86V6QNEG, Betacorton, HALOG-E, Ascochrom, Halcort, Volog, Halcinonidum [INN-Latin], Halcinonida [INN-Spanish], C24H32ClFO5, DSSTox_CID_25375, DSSTox_RID_80836, DSSTox_GSID_45375, SQ 18566, SQ-18,566, EINECS 221-439-6, BRN 1358242, Halcinonid, Adcortin, NCGC00016621-01, (11?,16?)-21-Chloro-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-pregn-4-ene-3,20-dione, 21-Chloro-9-fluoro-11beta,16alpha,17-trihydroxypregn-4-ene-3,20-dione cyclic 16,17-acetal with acetone, Pregn-4-ene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-, (11beta,16alpha)-, CAS-3093-35-4, Prestwick_1069, Halog (TN), Halcinonide [USAN:USP:INN:BAN:JAN], Prestwick0_000655, Prestwick1_000655, Prestwick2_000655, Prestwick3_000655, AC1L9FG3, SCHEMBL4335, BSPBio_000689, 5-19-06-00301 (Beilstein Handbook Reference), MLS002153935, Halcinonide (JAN/USP/INN), SPBio_002610, BPBio1_000759, CHEMBL1200845, DTXSID6045375, CHEBI:31663, HMS1570C11, HMS2097C11, HMS2230O07, HMS3714C11, HY-B0877, Pregn-4-ene-3,20-dione, 21-chloro-9-fluoro-11-beta,16-alpha,17-trihydroxy-, cyclic16,17-acetal with acetone, ZINC4213474, Tox21_110530, s4098, AKOS015962797, Tox21_110530_1, AC-1114, AC-1774, CCG-220655, DB06786, NCGC00179475-01, NCGC00179475-03, AN-14636, BC214763, P753, SC-80633, SMR001233277, SO-18566, SQ-18566, D01308, 093H354, Q-201180, BRD-K81709173-001-03-8, Halcinonide, United States Pharmacopeia (USP) Reference Standard, (11|A,16|A)-21-Chloro-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregn-4-ene-3,20-dione, (4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-6b-(chloroacetyl)-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, Pregn-4-ene-3,20-dione,21-chloro-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,(11b,16a)-, Dermalog, D06IIB, C24-H32-Cl-F-O5, Halcinonide [USAN:BAN:INN:JAN], Halcinonide [USAN:INN:BAN:JAN], CID443943, ACN-048841, CS-4304, SQ18,566, SQ 18,566, B1766, D006206, (11-beta,16-alpha)-21-Chloro-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregn-4-ene-3,20-dione, 21-chloro-9-fluoro-11-beta,16-alpha,17-trihydroxypregn-4-ene-3,20-dione cyclic 16,17-acetal with acetone, Pregn-4-ene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (11.beta.,16.alpha.)-, Pregn-4-ene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (11ss,16a)-, Pregn-4-ene-3,20-dione, 21-chloro-9-fluoro-11.beta.,16.alpha.,17-trihydroxy-, cyclic 16,17-acetal with acetone,

Complexity	887
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	454.192g/mol
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	454.963g/mol
Monoisotopic Mass	454.192g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	72.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H361
Packing Group	\N
Precautionary statements	P280
UN Code	\N

Certificate of Analysis

Lot Number