AG008Q0H

73816-42-9 | Meclocycline sulfosalicylate salt

AG008Q0H

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CAS Number	73816-42-9
Catalog Number	AG008Q0H(AGN-PC-0U3Z93)
Chemical Name	Meclocycline sulfosalicylate salt
EC Number	277-614-2
IUPAC Name	(4S,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-hydroxy-5-sulfobenzoic acid
InChI	InChI=1S/C22H21ClN2O8.C7H6O6S/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h4-5,10,14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32);1-3,8H,(H,9,10)(H,11,12,13)/t10-,14-,15+,17+,22+;/m1./s1
InChI Key	WVJKUGVVYXCLFV-CCHMMTNSSA-N
MDL Number	MFCD00082372
Molecular Formula	C29H27ClN2O14S
Molecular Weight	695.0477
NSC Number	757831
SMILES	O=C(C(C4=O)=C(O)[C@@H](N(C)C)[C@]3([H])[C@@H](O)[C@]2([H])C(C1=C(C(C2=C(O)[C@]34O)=O)C(O)=CC=C1Cl)=C)N.O=C(O)C5=CC(S(=O)(O)=O)=CC=C5O
UNII	46VZA7RX2B
Synonyms	7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-2-naphthacene carboxamide, GS 2989, GS-2989, Meclan, meclocycline, meclocycline monohydrochloride, (4S-(4alpha,4aalpha,5alpha,5aalpha,12aalpha))-isomer, meclocycline sulfosalicylate, Meclosorb, Samil, Meclocycline sulfosalicylate, Mecloderm, Meclutin, Meclan, Meclan Cream, UNII-46VZA7RX2B, 73816-42-9, Meclocycline sulfosalicylate salt, EINECS 277-614-2, 46VZA7RX2B, Meclocycline 5-sulfosalicylate, (4S,4aR,5S,5aR,12aS)-7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-2-naphthacenecarboxamide mono(5-sulfosalicylate) (salt), C22H21ClN2O8.C7H6O6S, 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-, (4S-(4alpha,4aalpha,5alpha,5aalpha,12aalpha))-, mono(2-hydroxy-5-sulfobenzoate) (salt), Benzoic acid, 2-hydroxy-5-sulfo-, compd. with (4S-(4alpha,4aalpha,5alpha,5aalpha,12aalpha))-7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-2-naphthacenecarboxamide (1:1), SR-05000001668, NCGC00017134-01, Meclocycline sulfosalicylate [USAN], Prestwick_588, CAS-73816-42-9, Meclan (TN), Meclocycline sulfosalicylate [USAN:USP], Spectrum_001330, AC1O4WHE, Prestwick0_000456, Prestwick1_000456, Prestwick2_000456, Spectrum2_001405, Spectrum3_000919, Spectrum4_001018, Spectrum5_001522, AC1NR07A, DSSTox_CID_25596, DSSTox_RID_80989, DSSTox_GSID_45596, KBioGR_001515, KBioSS_001810, DivK1c_000585, SCHEMBL193563, SPECTRUM1501118, SPBio_001450, SPBio_002471, CHEMBL261772, DTXSID5045596, CTK8G0765, HMS501N07, KBio1_000585, KBio2_001810, KBio2_004378, KBio2_006946, KBio3_001898, FYSVKUUNXYGFLA-CCHMMTNSSA-N, NINDS_000585, HMS1569K14, HMS1921F17, HMS2092D11, Pharmakon1600-01501118, Meclocycline sulfosalicylate (USP), BCP19781, Tox21_110794, CCG-39023, NSC757831, AKOS026749854, AKOS030254832, NSC-757831, IDI1_000585, AN-24987, LS-177075, D02477, SR-05000001668-1, SR-05000001668-3, (2E,4S,4aR,5S,5aR,12aS)-2-[amino(hydroxy)methylidene]-7-chloro-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methylidene-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione; 2-hydroxy-5-sulfobenzoic acid, (2Z,4S,4aR,5S,5aR,12aS)-2-[amino(hydroxy)methylene]-7-chloro-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methylene-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione; 2-hydroxy-5-sulfo-benzoic acid, (2Z,4S,4aR,5S,5aR,12aS)-2-[amino(hydroxy)methylidene]-7-chloro-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methylidene-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione; 2-hydroxy-5-sulfobenzoic acid, (4S,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide,2-hydroxy-5-sulfobenzoic acid, Meclosorb, CID5282520, CID6419982, C22-H21-Cl-N2-O8.C7-H6-O6-S, Benzoic acid, 2-hydroxy-5-sulfo-, compd. with [4S-(4alpha,4aalpha,5alpha,5aalpha,12aalpha)]-7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-2-naphthacenecarboxamide (1:1),

Complexity	1350
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	694.087g/mol
Formal Charge	0
Heavy Atom Count	47
Hydrogen Bond Acceptor Count	15
Hydrogen Bond Donor Count	9
Isotope Atom Count	0
Molecular Weight	695.045g/mol
Monoisotopic Mass	694.087g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	302A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
UN Code	\N

Certificate of Analysis

Lot Number