AG00IKHR

564-25-0 | 2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)-

AG00IKHR

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CAS Number	564-25-0
Catalog Number	AG00IKHR(AGN-PC-0SLMX8)
Chemical Name	2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)-
IUPAC Name	(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
InChI	InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1
InChI Key	SGKRLCUYIXIAHR-AKNGSSGZSA-N
MDL Number	MFCD00800994
Molecular Formula	C22H24N2O8
Molecular Weight	444.4346
SMILES	O[C@@]12[C@H]([C@H](N(C)C)C(=C(C2=O)C(=O)N)O)[C@@H](O)[C@H]2C(=C1O)C(=O)c1c([C@@H]2C)cccc1O
UNII	334895S862
Synonyms	2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S-(4alpha,4aalpha,5alpha,5aalpha,6alpha,12aalpha))-, alpha 6 Deoxyoxytetracycline, alpha-6-Deoxyoxytetracycline, Atridox, BMY 28689, BMY-28689, BMY28689, BU 3839T, BU-3839T, BU3839T, Doryx, Doxycycline, Doxycycline Calcium, Doxycycline Calcium Salt (1:2), Doxycycline Chinoin, doxycycline hemiethanolate, doxycycline hyclate, Doxycycline Monohydrate, Doxycycline Monohydrochloride, 6 epimer, Doxycycline Monohydrochloride, 6-epimer, Doxycycline Monohydrochloride, Dihydrate, Doxycycline Phosphate (1:1), Doxycycline-Chinoin, Hydramycin, Oracea, Periostat, Vibra Tabs, Vibra-Tabs, Vibramycin, Vibramycin Novum, Vibravenos, doxycycline, Vibramycin, Doxytetracycline, 564-25-0, Doxycyclinum, Doxiciclina, Monodox, Oracea, Vibra-tabs, Doxy-Caps, Vibravenos, Doxycycline (anhydrous), 6-Deoxytetracycline, Dossiciclina, Azudoxat, Deoxymykoin, Doxitard, Doxivetin, Doxychel, Doxycyclin, Doxycycline hyclate, Investin, Liviatin, Doxycen, Ronaxan, Spanor, 6alpha-Deoxy-5-oxytetracycline, Doxy-Puren, alpha-Doxycycline, Doxy-Tabs, alpha-6-Deoxyoxytetracycline, 5-Hydroxy-alpha-6-deoxytetracycline, Vibramycine, Supracyclin, 6-alpha-Deoxy-5-oxytetracycline, Jenacyclin, 6-Deoxyoxytetracycline, Dossiciclina [DCIT], Doxiciclina [Italian], alpha-6-Deoxy-5-hydroxytetracycline, BMY-28689, Doxycyclinum [INN-Latin], Doxycycline (internal use), Atridox, Doxiciclina [INN-Spanish], BU-3839T, DOXYCYCLINE CALCIUM, DOXCYCLINE ANHYDROUS, Oxytetracycline, 6-deoxy-, DOXY, Periostat, Doryx, Doxycycline hydrochloride, HSDB 3071, EINECS 209-271-1, UNII-334895S862, Hydramycin, CHEBI:50845, Doxylin, MMV000011, 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S-(4alpha,4aalpha,5alpha,5aalpha,6alpha,12aalpha))-, Doxysol, Vibramycin Novum, GS-3065, Doxycycline-Chinoin, 334895S862, (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide, Doxycin, Doxytec, Zenavod, Nu-Doxycycline, Novo-Doxylin, Alti-Doxycycline, Apo-Doxy, Doxycycline (TN), Doxychel (TN), 2-Naphthacenecarboxamide, 4-alpha-S-(dimethylamino)-1,4,4a-alpha-5,5a-alpha,6,11,12a-octahydro-3,5-alpha,10,12,12a-alpha-pentahydroxy-6-alpha-methyl-1,11-dioxo-, Vivox (*Hyclate), Doxycycline (INN), DMSC (*Fosfatex), NSC633557, Monodox (*monohydrate), BMY28689, BU 3839T, 24390-14-5, BMY 28689, Vibramycin (*monohydrate), GS-3065 (*monohydrate), Doxycycline [USAN:INN:BAN], SR-01000075844, alpha-6-Tetracycline monohydrate, 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)-, Anhydrous doxycycline, Doxycycline (200mg/day) or Placebo, Doxycycline (hyclate), alpha-6-Deoxyoxytetracycline monohydrate, AB08 (*Fosfatex), Spectrum_000807, AC1L1WYQ, AC1NQXW7, AC1NUYS8, Spectrum2_000143, Spectrum3_000408, Spectrum4_000527, Spectrum5_000947, UPCMLD-DP021, 5-Hydroxy-alpha-6-deoxytetracycline monohydrate, CHEMBL1433, Lopac0_000405, SCHEMBL40930, SCHEMBL66828, BSPBio_001936, KBioGR_001133, KBioSS_001287, DivK1c_000345, SPBio_000246, CHEMBL436921, GTPL6464, SCHEMBL1176275, 4-Epioxytetracycline, 6-deoxy-, DTXSID0037653, SCHEMBL17826665, SCHEMBL19270298, UPCMLD-DP021:001, BCBcMAP01_000024, KBio1_000345, KBio2_001287, KBio2_003855, KBio2_006423, KBio3_001156, JBIWCJUYHHGXTC-AKNGSSGZSA-N, NINDS_000345, RPRXAHFLWOCXQL-AKNGSSGZSA-N, SGKRLCUYIXIAHR-AKNGSSGZSA-N, HMS2090E06, LMPK07000001, ZINC16052277, AKOS015900372, ZINC100056779, ZINC100302137, ZINC100611210, ZINC109562088, API0002491, CCG-204498, DB00254, MCULE-4368118692, IDI1_000345, SMP1_000107, NCGC00161602-01, NCGC00161602-03, NCGC00161602-04, NCGC00161602-05, NCGC00188979-01, (2E,4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione, (2Z,4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione, (4s,4ar,5s,5ar,6r,12as)-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide, 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS), AS-13499, I455, LS-93868, SC-15766, SBI-0050391.P004, LS-187766, FT-0603476, 1368-EP2269978A2, 1368-EP2269985A2, 1368-EP2269991A2, 1368-EP2284150A2, 1368-EP2284151A2, 1368-EP2284152A2, 1368-EP2284153A2, 1368-EP2284155A2, 1368-EP2284156A2, 1368-EP2284164A2, 1368-EP2287140A2, 1368-EP2287148A2, 1368-EP2287150A2, 1368-EP2289871A1, 1368-EP2295402A2, 1368-EP2295419A2, 1368-EP2298732A1, 1368-EP2301534A1, 1368-EP2301912A2, 1368-EP2301913A1, 1368-EP2301914A1, 1368-EP2301916A2, 1368-EP2305637A2, 1368-EP2305640A2, 1368-EP2308863A1, 1368-EP2311451A1, 1368-EP2311796A1, 1368-EP2311797A1, 1368-EP2311798A1, 1368-EP2311799A1, 1368-EP2316450A1, C06973, D07876, AB00053465-03, AB00053465_04, AB00053465_05, 564D250, Doxycycline, Antibiotic for Culture Media Use Only, SR-01000075844-7, W-105517, (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide, (4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione, (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide, 2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)-, Nordox, Acticlate, Doxycycline HCl, Doxy-Lemmon, Doxychel Hyclate, Vibra Tabs, 4-Epidoxycycline, Doxycycline anhydrous, Doxycycline hydrate, 4-epi-Doxycycline, Periostat (TN), Doxycycline Chinoin, DOXYCYCLINE MONOHYDRATE, doxycycline hemiethanolate, Doxy 100, D0S0LZ, alpha 6 Deoxyoxytetracycline, Doxycycline Phosphate (1:1), C22H24N2O8, BU3839T, Doxycycline Calcium Salt (1:2), CID11256, C22-H24-N2-O8, CID5281011, CID5463943, Doxycycline Monohydrochloride, 6 epimer, Doxycycline Monohydrochloride, 6-epimer, GS 3065, Doxycycline Monohydrochloride, Dihydrate, C033730, D004318, (2Z)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione, (2Z,4S,4aR,5S,5aR,6R)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione, 10597-92-9, 17086-28-1, 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a, 5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy -6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)-, 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl,1,11-dioxo-, (4S-(4alpha,4aalpha,5alpha,5aalpha,6alpha,12aalpha))-, 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, [4S-(4.alpha.,4a.alpha.,5.alpha.,5a.alpha.,6.alpha.,12a.alpha.)]-, 4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy- 6-methyl-1,11-dioxo-2-naphthacenecarboxamide monohydrate, 73583-39-8, DOX, DXT,

Complexity	956
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Exact Mass	444.153g/mol
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	444.44g/mol
Monoisotopic Mass	444.153g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	182A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H350-H360
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number