AG006WE4

50700-72-6 | 1-[(2Beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methylpiperidinium bromide hydrate

AG006WE4

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CAS Number	50700-72-6
Catalog Number	AG006WE4(AGN-PC-0S8SWW)
Chemical Name	1-[(2Beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methylpiperidinium bromide hydrate
EC Number	256-723-9
IUPAC Name	[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;bromide
InChI	InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1
InChI Key	VEPSYABRBFXYIB-PWXDFCLTSA-M
MDL Number	MFCD27977201
Molecular Formula	C34H57BrN2O4
Molecular Weight	637.7314
SMILES	C[N+]1([C@H]2C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@H]2OC(C)=O)CCCCC1.[Br-]
UNII	7E4PHP5N1D
Synonyms	Bromide, Vecuronium, Citrate, Vecuronium, Hydrobromide, Vecuronium, Hydrochloride, Vecuronium, Maleate, Vecuronium, NC 45, NC-45, NC45, Norcuron, ORG NC 45, ORG NC45, ORG-NC 45, ORG-NC-45, ORG-NC45, ORGNC 45, ORGNC45, Phosphate, Vecuronium, Vecuronium, Vecuronium Bromide, Vecuronium Bromide, Quaternary Ion, Vecuronium Citrate, Vecuronium Hydrobromide, Vecuronium Hydrochloride, Vecuronium Maleate, Vecuronium Phosphate, VECURONIUM BROMIDE, 50700-72-6, Norcuron, ORG NC 45, Vecuronii bromidum, Bromuro de vecuronio, Vecuronium (bromide), Bromure de vecuronium, NC-45, Org-NC-45, UNII-7E4PHP5N1D, Vecuronii bromidum [INN-Latin], Bromure de vecuronium [INN-French], Bromuro de vecuronio [INN-Spanish], EINECS 256-723-9, ORG-NC 45, 7E4PHP5N1D, acetate;bromide, CHEBI:9940, MFCD00867762, 1-(3alpha,17beta-Dihydroxy-2beta-piperidino-5alpha-androstan-16beta,5alpha-yl)-1-methylpiperidinium bromide, diacetate, DSSTox_CID_3736, (+)-1-(3,17-diacetoxy-2-piperidino-5-androstan-16-yl)-1-methylpiperidinium bromide, 5alpha-Androstan-3alpha,17beta-diol, 16beta-pipecolinio-2beta-piperidino-,bromide,diacetate, DSSTox_RID_77174, DSSTox_GSID_23736, Piperidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl)-1-methyl-, bromide, 1-((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetoxy-10,13-dimethyl-2-(piperidin-1-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-methylpiperidin-1-ium bromide, Piperidinium, 1-(3-alpha,17-beta-diacetoxy-2-beta-piperidino-5-alpha-androstan-16-beta-yl)-1-methyl-, bromide, CAS-50700-72-6, Vecuronium Hydrobromide, NCGC00167467-01, ORG NC45, ORG-NC45, C34H57N2O4.Br, vecronium bromide, Vecuronium-Bromide, Norcuron (TN), [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl], Norcuron;Org NC 45, Vecuronium bromide [USAN:BAN:INN:JAN], Vecuronium bromide [USAN:USP:INN:BAN:JAN], AC1L22EC, SCHEMBL22250, MLS001424317, CHEMBL1200629, DTXSID1023736, HY-B0118A, C34H57N2O4, HMS2052I21, HMS3715L15, 1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-methylpiperidin-1-ium bromide, BCP06528, Tox21_112471, Vecuronium bromide (JAN/USAN/INN), AKOS005145904, AKOS007930694, Tox21_112471_1, AC-2000, AN-6972, CCG-101147, CS-1881, MCULE-7004468628, NC00397, NE47510, NCGC00167467-03, BC201778, DS-12625, H858, SMR000471625, AB0013312, AB2000091, LS-116453, S1405, ST24050344, D00767, SR-01000763634, Q-101014, SR-01000763634-3, Z1551429734, 50700-72-6,86029-43-8(freebase),74531-76-3(Maleicacid), Vecuronium bromide, European Pharmacopoeia (EP) Reference Standard, Vecuronium bromide, United States Pharmacopeia (USP) Reference Standard, 1-(3,17-Diacetoxy-2-piperidino-5-androstan-16-yl)-1-methylpiperidinium bromide, Vecuronium Bromide, Pharmaceutical Secondary Standard; Certified Reference Material, Vecuronium for peak identification, European Pharmacopoeia (EP) Reference Standard, Vecuronium for system suitability, European Pharmacopoeia (EP) Reference Standard, (2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane bromide, (2beta,3alpha,5alpha,16beta,17beta)-3,17-diacetoxy-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane bromide, [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-(1-piperidyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide, [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide, 1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)tetracyclo[8.7.0.0(2),.0(1)(1),(1)]heptadecan-13-yl]-1-methylpiperidin-1-ium bromide, 1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)tetracyclo[8.7.0.0?,?.0??,??]heptadecan-13-yl]-1-methylpiperidin-1-ium bromide, 1-[(2beta,3alpha,5alpha,16beta,17beta)-3,17-Bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-piperidinium bromide, 1-[(2beta,3alpha,5alpha,16beta,17beta)-3,17-Bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methylpiperidinium Bromide, 1-[3alpha,17beta-bis(acetoxy)-2beta-(1-piperidinyl)-5alpha-androstan-16beta-yl]-1-methylpiperidinium bromide, Vecuronium, Vecuronium Citrate, Vecuronium Maleate, Vecuronium bromide;, Bromide, Vecuronium, Citrate, Vecuronium, Maleate, Vecuronium, Vecuronium Phosphate, Phosphate, Vecuronium, Vecuronium Hydrochloride, Hydrobromide, Vecuronium, Hydrochloride, Vecuronium, ORGNC45, ORGNC 45, NC45, NC 45, C34-H57-N2-O4.Br, Vecuronium Bromide, Quaternary Ion, CID39764, ACN-048284, CS-O-02580, Vecuronium bromide [USAN:INN:BAN:JAN], V0120, D014673, 1-((2S,5S,10S,13S,16S,17R)-3,17-Diacetoxy-10,13-dimethyl-2-(piperidin-1-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-methylpiperidinium bromide, Piperidinio, 1-[(2beta, 3alfa, 5alfa, 16beta, 17beta)-3,17-Bis (acetiloxi)-2-(1-piperidinil) androstan-16-il]-1-metil-, bromuro (1:1), Piperidinium, 1-[(2.beta.,3.alpha.,5.alpha.,16.beta.,17.beta.)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-, bromide,

Complexity	958
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	636.35g/mol
Formal Charge	0
Heavy Atom Count	41
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	637.744g/mol
Monoisotopic Mass	636.35g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	55.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number