AG002F1S

191114-48-4 | 2H-Oxacyclotetradecino[4,3-d]oxazole-2,6,8,14(1H,7H,9H)-tetrone, 4-ethyloctahydro-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-[4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl]-10-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-

AG002F1S

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CAS Number	191114-48-4
Catalog Number	AG002F1S(AGN-PC-0WAIB3)
Chemical Name	2H-Oxacyclotetradecino[4,3-d]oxazole-2,6,8,14(1H,7H,9H)-tetrone, 4-ethyloctahydro-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-[4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl]-10-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-
IUPAC Name	(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
InChI	InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1
InChI Key	LJVAJPDWBABPEJ-PNUFFHFMSA-N
MDL Number	MFCD00943561
Molecular Formula	C43H65N5O10
Molecular Weight	812.0037
SMILES	C[C@@]12[C@](N(CCCCN3C=C(N=C3)C=4C=CC=NC4)C(=O)O1)([C@@H](C)C(=O)[C@H](C)C[C@](OC)(C)[C@H](O[C@H]5[C@H](O)[C@@H](N(C)C)C[C@@H](C)O5)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC)[H]
UNII	KI8H7H19WL
Synonyms	HMR 3647, HMR-3647, HMR3647, Ketek, RU 66647, RU-66647, telithromycin, Telithromycin, Ketek, 191114-48-4, HMR3647, HMR-3647, HMR 3647, RU 66647, RU-66647, Levviax, UNII-KI8H7H19WL, RU66647, DSSTox_CID_26455, DSSTox_RID_81629, DSSTox_GSID_46455, CAS-191114-48-4, KI8H7H19WL, NCGC00164575-01, AC1MHE79, SCHEMBL5100, CHEMBL1136, DTXSID3046455, CHEBI:29688, HY-A0062, ZINC9574770, Tox21_111454, Tox21_112203, BDBM50378137, HMR3647;RU66647, CS-2812, DB00976, (1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone, 11,12-Dideoxy-3-des(2,6-dideoxy-3-C,3-O-dimethyl-alpha-L-altropyranosyloxy)-6-O-methyl-3-oxo-12,11-(oxycarbonylimino)-N11-[4-[4-(3-pyridyl)imidazol-1-yl]butyl]erythromycin A, AB0105876, AB2000711, (1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-[4-(3-pyridyl)imidazol-1-yl]butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone, 2H-Oxacyclotetradecino[4,3-d]oxazole-2,6,8,14(1H,7H,9H)-tetrone, 4-ethyloctahydro-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-[4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl]-10-[[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy]-, (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-, Erythromycin, 3-de[(2,6-dideoxy-3-C-methyl-3-O-methyl-.alpha.-L-ribo-hexopyranosyl)oxy]-11,12-dideoxy-6-O-methyl-3-oxo-12,11-[oxycarbonyl[[4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl]imino]]-, Ketek (TN), Telithromycin [old RN], Telithromycin [INN:BAN], D09HNR, Telithromycin (JAN/USAN/INN), Telithromycin [USAN:BAN:INN], Telithromycin [USAN:INN:BAN], HSDB 7359, C43H65N5O10, C43-H65-N5-O10, CID3002190, NCGC00095154-01, C106791, TEL, (1R,2R,4R,6R,7R,8R,10S,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone, (1R,2R,4R,6S,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone, (1R,2S,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone, 173838-31-8, 2H-Oxaciclotetradecino[4,3-d]oxazol-2,6,8,14(1H,7H,9H)-tetrona, 4-etiloctahidro-11-metoxi-3a,7,9,11,13,15-hexametil-1-[4-[4-(3-piridinil)-1H-imidazol-1-il]butil]-10-[[3,4,6-trideoxi-3-(dimetilamino)-?-D-xilo-hexopiranosil]oxi]-, (3aS,4R,7R,9R,10R,11R,13R,,

Complexity	1440
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	13
Defined Bond Stereocenter Count	0
Exact Mass	811.473g/mol
Formal Charge	0
Heavy Atom Count	58
Hydrogen Bond Acceptor Count	13
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	812.018g/mol
Monoisotopic Mass	811.473g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	172A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.2

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

Lot Number