AG00HZI3

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-, monohydrate,[4S-(4a,4aa,5a,5aa,6a,12aa)]-

AG00HZI3

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CAS Number	17086-28-1
Catalog Number	AG00HZI3(AGN-PC-0Q9TBK)
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-, monohydrate,[4S-(4a,4aa,5a,5aa,6a,12aa)]-
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;hydrate
InChI	InChI=1S/C22H24N2O8.H2O/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);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1
InChI Key	FZKWRPSUNUOXKJ-CVHRZJFOSA-N
MDL Number	MFCD00800994
Molecular Formula	C22H26N2O9
Molecular Weight	462.4498
SMILES	O.CN([C@@H]1C(=C(C([C@]2(C(=C3C(C4=C(C=CC=C4[C@@H]([C@H]3[C@@H]([C@@H]12)O)C)O)=O)O)O)=O)C(=O)N)O)C
UNII	N12000U13O
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 MONOHYDRATE, 17086-28-1, Doxycycline hydrate, Adoxa, Vibramycine, UNII-N12000U13O, CHEBI:60648, C22H24N2O8.H2O, GS-3065, MFCD02682958, N12000U13O, DOXY, 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, Doxycycline monohydrate, 97%, Adoxa pak, (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 hydrate, 10592-13-9 (. HCl), Vibramycin-D, Doxycycline (USP), Monodox (TN), Oracea (TN), doxycyclin monohydrate, Doxycycline monohydrate (internal use), AC1NQZYY, PubChem20266, col-101, SCHEMBL3155, 564-25-0 (anhydrous), SCHEMBL1649970, CHEMBL1200699, FZKWRPSUNUOXKJ-CVHRZJFOSA-N, ACT02638, Doxycycline [USAN:USP:INN:BAN], AKOS015924654, 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrate, (4S,4aR,5S,5aR,6R,12aS)-, ST2406822, D00307, J10188, S-7592, J-010660, (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 hydrate, (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--water (1/1), 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-(4alpha,4aalpha,5alpha,5aalpha,6alpha,12aalpha))-, 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-, monohydrate,[4S-(4a,4aa,5a,5aa,6a,12aa)]-, doxycycline, Vibramycin, Monodox, Oracea, Doxycycline HCl, Doxycycline [USAN:BAN:INN], Doxycycline [USAN:INN:BAN], CID5282374, CS-O-00279, CS-O-00301, C22-H24-N2-O8.H2-O, alpha-6-deoxy-5-hydroxytetracycline monohydrate, 564-25-0, 4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrate, 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, 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-, monohydrate, [4S(4.alpha.,4a.alpha.,5.alpha.,5a.alpha.,6.alpha.,12a.alpha.)]-, 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrate, [4S-(4.alpha.,4a.alpha.,5.alpha.,5a.alpha.,6.alpha.,12a.alpha.)]-,

Complexity	956
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Exact Mass	462.164g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	7
Isotope Atom Count	0
Molecular Weight	462.455g/mol
Monoisotopic Mass	462.164g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	183A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

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